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tert-Butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate

tert-Butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate - CAS 63040-83-5

Catalog:	BB031960
Product Name:	tert-Butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CAS:	63040-83-5
Synonyms:	tert-butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	tert-butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Description:	tert-Butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate (CAS# 63040-83-5) is a useful research chemical.
Molecular Weight:	237.29
Molecular Formula:	C13H19NO3
Canonical SMILES:	CC1=C(NC(=C1C(=O)C)C)C(=O)OC(C)(C)C
InChI:	InChI=1S/C13H19NO3/c1-7-10(9(3)15)8(2)14-11(7)12(16)17-13(4,5)6/h14H,1-6H3
InChI Key:	ANUXYJVRWSTYSY-UHFFFAOYSA-N
Boiling Point:	371.8 °C at 760 mmHg
Density:	1.082 g/cm³
MDL:	MFCD00010619
LogP:	2.78940

Publication Number	Title	Priority Date
AU-3737301-A	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224
AU-783058-B2	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224
CA-2370799-A1	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224
DE-60103702-T2	Organometallic compounds used as cocatalyst in the polymerization of olefins	20000224
EP-1173445-A1	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224

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Related Functional Groups

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[31894-56-1]
Ethyl 5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate
[2368945-96-2]
N-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)acetamide
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N-Benzyloxycarbonyl-2,3-dihydropyrrole
[185692-51-7]
2-Benzylhexahydrocyclopenta[c]pyrrol-4(1H)-one

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	237.13649347
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	237.13649347
Rotatable Bond Count:	4
Topological Polar Surface Area:	59.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3