N-Boc-4-methylene-L-proline Methyl Ester - CAS 84348-39-0

Catalog:	BB072428
Product Name:	N-Boc-4-methylene-L-proline Methyl Ester
CAS:	84348-39-0
Synonyms:	(2S)-4-Methylene-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
Description:	An L-proline derivative with antibacterial activity used in the preparation of novel peptide deformylase inhibitors.
Molecular Weight:	241.28
Molecular Formula:	C12H19NO4
Canonical SMILES:	CC(C)(C)OC(=O)N1CC(=C)CC1C(=O)OC
InChI:	InChI=1S/C12H19NO4/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h9H,1,6-7H2,2-5H3/t9-/m0/s1
InChI Key:	CEEDNDKFZGTXOZ-VIFPVBQESA-N
References:	Shi, W. et al. Bioorg. Med. Chem., 21, 1060 (2011).

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	343
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	241.13140809
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	241.13140809
Rotatable Bond Count:	4
Topological Polar Surface Area:	55.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4