4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide

C16H18N2O2 — CID 40574070

IUPAC4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)18-16(20)14-9-13(10-17-14)15(19)12-7-5-4-6-8-12/h4-11,17H,3H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyBFNSRHLFRBESSY-NSHDSACASA-N
MW270.33 g/mol
LogP2.77
Rot. Bonds5

About 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide

4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 40574070) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID40574070
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)18-16(20)14-9-13(10-17-14)15(19)12-7-5-4-6-8-12/h4-11,17H,3H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyBFNSRHLFRBESSY-NSHDSACASA-N
XLogP2.77
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-butan-2-yl]-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxamide
CID 1485174
N-butan-2-yl-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
CID 3817065
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-amino-N-butan-2-yl-1H-pyrrole-2-carboxamide
CID 43641940
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide
CID 135850657
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451
(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 61132584
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
N-benzyl-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 3754901
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide (CID 40574070) is 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide is CC[C@H](C)NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1.
What is the InChIKey of 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is BFNSRHLFRBESSY-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-11(2)18-16(20)14-9-13(10-17-14)15(19)12-7-5-4-6-8-12/h4-11,17H,3H2,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide?
4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 40574070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).