1-tert-Butyl-5-oxopyrrolidine-3-carboxylic acid - CAS 773865-05-7

Catalog:	BB035915
Product Name:	1-tert-Butyl-5-oxopyrrolidine-3-carboxylic acid
CAS:	773865-05-7
Synonyms:	1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid

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Computed Properties

IUPAC Name:	1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
Description:	1-tert-Butyl-5-oxopyrrolidine-3-carboxylic acid (CAS# 773865-05-7) is a useful research chemical.
Molecular Weight:	185.22
Molecular Formula:	C9H15NO3
Canonical SMILES:	CC(C)(C)N1CC(CC1=O)C(=O)O
InChI:	InChI=1S/C9H15NO3/c1-9(2,3)10-5-6(8(12)13)4-7(10)11/h6H,4-5H2,1-3H3,(H,12,13)
InChI Key:	VDUOOJKMVVKJKA-UHFFFAOYSA-N
Boiling Point:	356.7 °C at 760 mmHg
Purity:	95 %
Density:	1.196 g/cm³
MDL:	MFCD04989713
LogP:	0.65590

Publication Number	Title	Priority Date
WO-2021175200-A1	Ferroptosis inhibitorsâ€"diarylamine para-acetamides	20200302
US-2013210798-A1	Soluble guanylate cyclase activators	20101028
US-8895583-B2	Soluble guanylate cyclase activators	20101028
WO-2012019015-A2	Methods and compositions for the treatment of myeloproliferative diseases and other proliferative diseases	20100804
US-2013167307-A1	Composition comprising at least one 2-pyrrolidone functionalized in the 4 position with a carboxylic acid or amide, and at least one direct dye or a pigment for dyeing keratin fibres	20100609

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.10519334
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	185.10519334
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.6
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1