1-Boc-pyrrol-2(5H)-one - CAS 141293-14-3

Catalog:	BB009167
Product Name:	1-Boc-pyrrol-2(5H)-one
CAS:	141293-14-3
Synonyms:	5-oxo-2H-pyrrole-1-carboxylic acid tert-butyl ester; tert-butyl 5-oxo-2H-pyrrole-1-carboxylate

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Computed Properties

IUPAC Name:	tert-butyl 5-oxo-2H-pyrrole-1-carboxylate
Description:	1-Boc-pyrrol-2(5H)-one (CAS# 141293-14-3) is a useful research chemical.
Molecular Weight:	183.20
Molecular Formula:	C9H13NO3
Canonical SMILES:	CC(C)(C)OC(=O)N1CC=CC1=O
InChI:	InChI=1S/C9H13NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-5H,6H2,1-3H3
InChI Key:	MFJKZXLOHPVLBS-UHFFFAOYSA-N
Appearance:	White to off-white crystals
Storage:	Sealed in dry, 2-8 °C
LogP:	1.25780

Publication Number	Title	Priority Date
US-2021106588-A1	Bicyclic heterocycles as fgfr inhibitors	20191014
WO-2021076602-A1	Bicyclic heterocycles as fgfr inhibitors	20191014
AU-2018356556-A1	New alcoxyamino derivatives for treating pain and pain related conditions	20171027
WO-2019081691-A1	NOVEL ALCOXYAMINO DERIVATIVES FOR TREATING PAIN AND PAIN DISEASES ASSOCIATED WITH PAIN	20171027
BR-112020008371-A2	new alkoxiamine derivatives for treating pain and pain-related conditions	20171027

PMID	Publication Date	Title	Journal
19346616	20090401	5-Hydroxyalkyl derivatives of tert-butyl 2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate: diastereoselectivity of the Mukaiyama crossed-aldol-type reaction	Acta crystallographica. Section C, Crystal structure communications
18549289	20080718	Vicarious silylative Mukaiyama aldol reaction: a vinylogous extension	The Journal of organic chemistry

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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): 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:	263
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.08954328
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	183.08954328
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1