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

C13H17BrN2O4 — CID 62478782

IUPAC2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(Br)cn1C1CC1)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-20-5-4-10(13(18)19)15-12(17)11-6-8(14)7-16(11)9-2-3-9/h6-7,9-10H,2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyWDJPFELPCNALEP-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.80
Rot. Bonds7

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

2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 62478782) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID62478782
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(Br)cn1C1CC1)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-20-5-4-10(13(18)19)15-12(17)11-6-8(14)7-16(11)9-2-3-9/h6-7,9-10H,2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyWDJPFELPCNALEP-UHFFFAOYSA-N
XLogP1.80
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243692
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]propanoic acid
CID 43640386
4-bromo-1-cyclopropyl-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 43640614
3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
CID 43640405
4-bromo-1-cyclopropyl-N-(3-methoxypropyl)pyrrole-2-carboxamide
CID 43641446
N-(1-amino-1-oxopropan-2-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 43641687
4-bromo-1-cyclopropyl-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]pyrrole-2-carboxamide
CID 103110528
4-bromo-N-(1-cyclohexylethyl)-1-cyclopropylpyrrole-2-carboxamide
CID 63524255
2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
CID 81076810
methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate
CID 61249864
N-(2-amino-1-cyclohexylethyl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 115309213
N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 116650049

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid (CID 62478782) is 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1cc(Br)cn1C1CC1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is WDJPFELPCNALEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-20-5-4-10(13(18)19)15-12(17)11-6-8(14)7-16(11)9-2-3-9/h6-7,9-10H,2-5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid?
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62478782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).