2-tert-Butyloxycarbonylamino-5-heptenoic Acid - CAS 119808-36-5

Catalog:	BB071615
Product Name:	2-tert-Butyloxycarbonylamino-5-heptenoic Acid
CAS:	119808-36-5
Synonyms:	2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-heptenoic Acid

Technical Data

IUPAC Name:	2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
Description:	A reactant used in the preparation of (-)-Amathaspiramide F.
Molecular Weight:	243.3
Molecular Formula:	C12H21NO4
Canonical SMILES:	CC(C)(C)OC(=O)NC(CCCC=C)C(=O)O
InChI:	InChI=1S/C12H21NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,13,16)(H,14,15)
InChI Key:	WPKPUPUWFHDYRR-UHFFFAOYSA-N
Melting Point:	68-70°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Off-White Solid
Storage:	-20°C
References:	Sakaguchi, K. et al. Tetrahedron, 65, 10355 (2009); Sakaguchi, K. et al. Org. Lett., 10, 5449 (2008).

Complexity:	281
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	243.14705815
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	243.14705815
Rotatable Bond Count:	8
Topological Polar Surface Area:	75.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4