4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

C13H17ClN2O3 — CID 81065103

IUPAC4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(Cl)cn1C1CC1)CC(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(4-12(17)18)6-15-13(19)11-5-9(14)7-16(11)10-2-3-10/h5,7-8,10H,2-4,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyNXJUOAXHBQYGBE-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.32
Rot. Bonds6

About 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81065103) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81065103
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(Cl)cn1C1CC1)CC(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(4-12(17)18)6-15-13(19)11-5-9(14)7-16(11)10-2-3-10/h5,7-8,10H,2-4,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyNXJUOAXHBQYGBE-UHFFFAOYSA-N
XLogP2.32
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
CID 43640281
4-chloro-1-cyclopropyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pyrrole-2-carboxamide
CID 79252428
4-chloro-1-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]pyrrole-2-carboxamide
CID 65114132
4-chloro-1-cyclopropyl-N-[3-(cyclopropylamino)propyl]pyrrole-2-carboxamide
CID 43640351
2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid
CID 79806260
4-chloro-1-cyclopropyl-N-(2-oxo-2-piperazin-1-ylethyl)pyrrole-2-carboxamide
CID 61175104
N-[(4-bromophenyl)methyl]-4-chloro-1-cyclopropylpyrrole-2-carboxamide
CID 61401000
4-chloro-1-cyclopropyl-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]pyrrole-2-carboxamide
CID 106143139
4-amino-1-cyclopropyl-N-(2,3-dimethylbutyl)pyrrole-2-carboxamide
CID 64569791
3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
CID 43640405
4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063480
4-amino-1-cyclopropyl-N-(2,3,3-trimethylbutyl)pyrrole-2-carboxamide
CID 83142197

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 81065103) is 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1cc(Cl)cn1C1CC1)CC(=O)O.
What is the InChIKey of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is NXJUOAXHBQYGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(4-12(17)18)6-15-13(19)11-5-9(14)7-16(11)10-2-3-10/h5,7-8,10H,2-4,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81065103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).