3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid

C12H15BrN2O3 — CID 43640405

IUPAC3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C12H15BrN2O3/c1-7(4-11(16)17)14-12(18)10-5-8(13)6-15(10)9-2-3-9/h5-7,9H,2-4H2,1H3,(H,14,18)(H,16,17)
InChIKeyFIPRIOXOKBWBNQ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.18
Rot. Bonds5

About 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid

3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 43640405) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID43640405
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C12H15BrN2O3/c1-7(4-11(16)17)14-12(18)10-5-8(13)6-15(10)9-2-3-9/h5-7,9H,2-4H2,1H3,(H,14,18)(H,16,17)
InChIKeyFIPRIOXOKBWBNQ-UHFFFAOYSA-N
XLogP2.18
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]propanoic acid
CID 43640386
N-(1-amino-1-oxopropan-2-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 43641687
4-bromo-N-(1-cyclohexylethyl)-1-cyclopropylpyrrole-2-carboxamide
CID 63524255
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243692
4-bromo-1-cyclopropyl-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]pyrrole-2-carboxamide
CID 103110528
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478782
N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 116650049
4-bromo-1-cyclopropyl-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 43640614
4-bromo-1-cyclopropyl-N-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxamide
CID 60933403
4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide
CID 61248178
N-(2-amino-1-cyclohexylethyl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 115309213
4-amino-1-cyclopropyl-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 83176737

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid (CID 43640405) is 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cc(Br)cn1C1CC1.
What is the InChIKey of 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is FIPRIOXOKBWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7(4-11(16)17)14-12(18)10-5-8(13)6-15(10)9-2-3-9/h5-7,9H,2-4H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid?
3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43640405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).