Ethyl 1-Cbz-5-oxoazepane-4-carboxylate - CAS 31696-09-0

Catalog:	BB021026
Product Name:	Ethyl 1-Cbz-5-oxoazepane-4-carboxylate
CAS:	31696-09-0
Synonyms:	5-oxoazepane-1,4-dicarboxylic acid O4-ethyl ester O1-(phenylmethyl) ester; 1-O-benzyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	1-O-benzyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate
Description:	Ethyl 1-Cbz-5-oxoazepane-4-carboxylate (CAS# 31696-09-0 ) is a useful research chemical.
Molecular Weight:	319.35
Molecular Formula:	C17H21NO5
Canonical SMILES:	CCOC(=O)C1CCN(CCC1=O)C(=O)OCC2=CC=CC=C2
InChI:	InChI=1S/C17H21NO5/c1-2-22-16(20)14-8-10-18(11-9-15(14)19)17(21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChI Key:	YMPFJXQFTCDJOB-UHFFFAOYSA-N
LogP:	2.10530

Publication Number	Title	Priority Date
US-2017298060-A1	Pyrrolopyridine retinoic acid receptor-related orphan receptor modulators and uses thereof	20160418
WO-2017184549-A1	Pyrrolopyridine retinoic acid receptor-related orphan receptor modulators and uses thereof	20160418
CA-2977993-A1	Substituted pyrazole compounds as serine protease inhibitors	20150227
EP-3261639-A1	Substituted pyrazole compounds as serine protease inhibitors	20150227
JP-2018506563-A	Substituted pyrazole compounds as serine protease inhibitors	20150227

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Complexity:	431
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	319.14197277
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	319.14197277
Rotatable Bond Count:	6
Topological Polar Surface Area:	72.9
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9