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

C12H15ClN2O3 — CID 43640281

IUPAC4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(Cl)cn1C1CC1
InChIInChI=1S/C12H15ClN2O3/c13-8-6-10(15(7-8)9-3-4-9)12(18)14-5-1-2-11(16)17/h6-7,9H,1-5H2,(H,14,18)(H,16,17)
InChIKeyBFBJPBJMSMSNDX-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.07
Rot. Bonds6

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

4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 43640281) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID43640281
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(Cl)cn1C1CC1
InChIInChI=1S/C12H15ClN2O3/c13-8-6-10(15(7-8)9-3-4-9)12(18)14-5-1-2-11(16)17/h6-7,9H,1-5H2,(H,14,18)(H,16,17)
InChIKeyBFBJPBJMSMSNDX-UHFFFAOYSA-N
XLogP2.07
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-cyclopropyl-N-[3-(cyclopropylamino)propyl]pyrrole-2-carboxamide
CID 43640351
4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81065103
4-chloro-1-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]pyrrole-2-carboxamide
CID 65114132
N-[(4-bromophenyl)methyl]-4-chloro-1-cyclopropylpyrrole-2-carboxamide
CID 61401000
6-[(1-cyclopropylpyrrole-2-carbonyl)amino]hexanoic acid
CID 43639266
methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate
CID 61249864
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
4-chloro-1-cyclopropyl-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]pyrrole-2-carboxamide
CID 106143139
4-chloro-1-cyclopropyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pyrrole-2-carboxamide
CID 79252428
4-amino-N-(3-amino-3-oxopropyl)-1-cyclopropylpyrrole-2-carboxamide
CID 43643776
4-bromo-1-cyclopropyl-N-(3-methoxypropyl)pyrrole-2-carboxamide
CID 43641446

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid (CID 43640281) is 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1cc(Cl)cn1C1CC1.
What is the InChIKey of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is BFBJPBJMSMSNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-8-6-10(15(7-8)9-3-4-9)12(18)14-5-1-2-11(16)17/h6-7,9H,1-5H2,(H,14,18)(H,16,17).
What are the key properties of 4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.07, 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]butanoic acid is sourced from PubChem (CID 43640281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).