1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide

C12H18N2O2 — CID 154667911

IUPAC1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide
SMILESCC(=O)CNC(=O)c1ccn(C(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-9(15)7-13-11(16)10-5-6-14(8-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,13,16)
InChIKeyPYZKRQWKMGLCQM-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.56
Rot. Bonds3

About 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide

1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide (PubChem CID 154667911) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide
PubChem CID154667911
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide
SMILESCC(=O)CNC(=O)c1ccn(C(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-9(15)7-13-11(16)10-5-6-14(8-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,13,16)
InChIKeyPYZKRQWKMGLCQM-UHFFFAOYSA-N
XLogP1.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-oxoethyl)-1-tert-butylpyrrole-3-carboxamide
CID 155037522
1-tert-butyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
CID 110699008
N-(2-oxopropyl)-4-[4-(2-oxopropylcarbamoyl)phenyl]benzamide
CID 70857142
1-tert-butyl-N-[2-(2,5-dimethoxyphenyl)ethyl]pyrrole-3-carboxamide
CID 110699024
1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide
CID 166617246
4-bromo-N-(2-oxopropyl)benzamide
CID 64997331
1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412
4-(aminomethyl)-N-(2-oxopropyl)benzamide
CID 23579223
1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 155037436
1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide
CID 154669712
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
3,5-difluoro-N-(2-oxopropyl)benzamide
CID 64997120

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide (CID 154667911) is 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide is CC(=O)CNC(=O)c1ccn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide?
The InChIKey is PYZKRQWKMGLCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(15)7-13-11(16)10-5-6-14(8-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,13,16).
What are the key properties of 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide?
1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide has a molecular weight of 222.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 154667911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).