N-[(1S)-2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-Carbamic Acid 1,1-Dimethylethyl Ester - CAS 1187479-72-6

Name: N-[(1S)-2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-Carbamic Acid 1,1-Dimethylethyl Ester
Brand: BOC Sciences
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Catalog:	BB064257
Product Name:	N-[(1S)-2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-Carbamic Acid 1,1-Dimethylethyl Ester
CAS:	1187479-72-6
Synonyms:	tert-Butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazine-1-carboxylate; tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate; N-[(1S)-2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-y; tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-carboxylate; Tert-Butyl 4-[2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]piperazin-1-carboxylate; OLAPARIB IMPURITY 12

N-[(1S)-2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-Carbamic Acid 1,1-Dimethylethyl Ester

Technical Data

Computed Properties

IUPAC Name:	tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate
Description:	N-[(1S)-2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-Carbamic Acid 1,1-Dimethylethyl Ester is an intermediate in the synthesis of bortezomib (B675700).Bortezomib is the first proteasome inhibitor to be approved by the US FDA for multiple myeloma, a blood cancer.
Molecular Weight:	498.46
Molecular Formula:	C28H43BN2O5
Canonical SMILES:	CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
InChI:	InChI=1S/C25H27FN4O4/c1-25(2,3)34-24(33)30-12-10-29(11-13-30)23(32)19-14-16(8-9-20(19)26)15-21-17-6-4-5-7-18(17)22(31)28-27-21/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)
InChI Key:	LDWYSPDHYSLKIG-UHFFFAOYSA-N
References:	Nawrocki, S.T., et al: Cancer Research, 65, 11510 (2005); Drahl C. Chem. and Eng. News, 87, 41 (2009).

Complexity:	818
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	466.20163352
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	466.20163352
Rotatable Bond Count:	5
Topological Polar Surface Area:	91.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8

N-[(1S)-2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-Carbamic Acid 1,1-Dimethylethyl Ester - CAS 1187479-72-6

Technical Data

Computed Properties

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