tert-butyl 2-benzoylpyrrole-1-carboxylate

C16H17NO3 — CID 12679450

IUPACtert-butyl 2-benzoylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(19)17-11-7-10-13(17)14(18)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeySFZVQILHBONLMY-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl 2-benzoylpyrrole-1-carboxylate

tert-butyl 2-benzoylpyrrole-1-carboxylate (PubChem CID 12679450) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl 2-benzoylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzoylpyrrole-1-carboxylate
PubChem CID12679450
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nametert-butyl 2-benzoylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(19)17-11-7-10-13(17)14(18)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeySFZVQILHBONLMY-UHFFFAOYSA-N
XLogP3.50
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate
CID 66635671
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
CID 162139404
CID 162139404
tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate
CID 10650030
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
(1-ethylpyrrol-2-yl)-phenylmethanone
CID 23048985
2,2-dimethylpropane;diphenylmethanone
CID 159191976
diphenylmethanone;ethane
CID 158014879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzoylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-benzoylpyrrole-1-carboxylate (CID 12679450) is tert-butyl 2-benzoylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzoylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzoylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzoylpyrrole-1-carboxylate?
The InChIKey is SFZVQILHBONLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2,3)20-15(19)17-11-7-10-13(17)14(18)12-8-5-4-6-9-12/h4-11H,1-3H3.
What are the key properties of tert-butyl 2-benzoylpyrrole-1-carboxylate?
tert-butyl 2-benzoylpyrrole-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzoylpyrrole-1-carboxylate is sourced from PubChem (CID 12679450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).