3-(Boc-amino)cyclopentanone - CAS 847416-99-3

Catalog:	BB037283
Product Name:	3-(Boc-amino)cyclopentanone
CAS:	847416-99-3
Synonyms:	N-(3-oxocyclopentyl)carbamic acid tert-butyl ester; tert-butyl N-(3-oxocyclopentyl)carbamate

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Computed Properties

IUPAC Name:	tert-butyl N-(3-oxocyclopentyl)carbamate
Description:	3-(Boc-amino)cyclopentanone (CAS# 847416-99-3) is a useful research chemical.
Molecular Weight:	199.25
Molecular Formula:	C10H17NO3
Canonical SMILES:	CC(C)(C)OC(=O)NC1CCC(=O)C1
InChI:	InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h7H,4-6H2,1-3H3,(H,11,13)
InChI Key:	CLOXAWYNXXEWBT-UHFFFAOYSA-N
Appearance:	Solid
LogP:	1.83710

Publication Number	Title	Priority Date
WO-2021209055-A1	Imidazolinone derivative and use thereof in medicine	20200417
CN-113121573-A	Purine derivatives and their use in medicine	20191231
WO-2021136461-A1	Purine derivative and medical use thereof	20191231
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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.12084340
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	199.12084340
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8