3-[4-(Phenylmethyl)-1-piperazinyl]-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester - CAS 1010446-29-3

Catalog:	BB076532
Product Name:	3-[4-(Phenylmethyl)-1-piperazinyl]-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester
CAS:	1010446-29-3
Synonyms:	tert-butyl 3-(4-benzylpiperazin-1-yl)pyrrolidine-1-carboxylate; 3-[4-(Phenylmethyl)-1-piperazinyl]-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester

Technical Data

IUPAC Name:	tert-butyl 3-(4-benzylpiperazin-1-yl)pyrrolidine-1-carboxylate
Description:	3-[4-(Phenylmethyl)-1-piperazinyl]-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester, is used as an intermediate in the synthesis of 3-(Piperazin-1-yl)pyrrolidine-1-carboxylic Acid tert-Butyl Ester (P479915). It can also be used in the synthesis of a a novel series of indazoles as ketohexokinase inhibitors, that are also shown to be lead-like compounds with good pharmaceutical properties.
Molecular Weight:	345.48
Molecular Formula:	C20H31N3O2
Canonical SMILES:	CC(C)(C)OC(=O)N1CCC(C1)N2CCN(CC2)CC3=CC=CC=C3
InChI:	InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-10-9-18(16-23)22-13-11-21(12-14-22)15-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
InChI Key:	HNSFOLBRBCWJLO-UHFFFAOYSA-N
References:	Zhang, X. et al. Bio. Med. Chem Lett., 21, 4762 (2011).

Complexity:	435
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	345.24162724
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	345.24162724
Rotatable Bond Count:	5
Topological Polar Surface Area:	36Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7