4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide

C9H13ClN2O2 — CID 104981075

IUPAC4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C9H13ClN2O2/c1-2-7(5-13)12-9(14)8-3-6(10)4-11-8/h3-4,7,11,13H,2,5H2,1H3,(H,12,14)/t7-/m0/s1
InChIKeyVNOQDHJBKSHLHQ-ZETCQYMHSA-N
MW216.67 g/mol
LogP1.17
Rot. Bonds4

About 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide

4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 104981075) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID104981075
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C9H13ClN2O2/c1-2-7(5-13)12-9(14)8-3-6(10)4-11-8/h3-4,7,11,13H,2,5H2,1H3,(H,12,14)/t7-/m0/s1
InChIKeyVNOQDHJBKSHLHQ-ZETCQYMHSA-N
XLogP1.17
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-N-(1-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 43394554
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
4-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 103799622
4-chloro-N-(3-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 130921065
N-(2-aminopropyl)-4-chloro-1H-pyrrole-2-carboxamide
CID 63732311
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
5-chloro-N-[(2R)-1-hydroxybutan-2-yl]pyridine-2-carboxamide
CID 103920023
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
7-chloro-N-(1-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 108791722

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide (CID 104981075) is 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide is CC[C@@H](CO)NC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is VNOQDHJBKSHLHQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-2-7(5-13)12-9(14)8-3-6(10)4-11-8/h3-4,7,11,13H,2,5H2,1H3,(H,12,14)/t7-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 216.67 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 104981075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).