1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

C12H13BrN2O3 — CID 115450660

IUPAC1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESNc1cc(Br)cc(C(=O)NCC2(C(=O)O)CC2)c1
InChIInChI=1S/C12H13BrN2O3/c13-8-3-7(4-9(14)5-8)10(16)15-6-12(1-2-12)11(17)18/h3-5H,1-2,6,14H2,(H,15,16)(H,17,18)
InChIKeyBOKRGSGRCJLSOO-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.63
Rot. Bonds4

About 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450660) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450660
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESNc1cc(Br)cc(C(=O)NCC2(C(=O)O)CC2)c1
InChIInChI=1S/C12H13BrN2O3/c13-8-3-7(4-9(14)5-8)10(16)15-6-12(1-2-12)11(17)18/h3-5H,1-2,6,14H2,(H,15,16)(H,17,18)
InChIKeyBOKRGSGRCJLSOO-UHFFFAOYSA-N
XLogP1.63
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
3-amino-5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107162922
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
3-amino-5-bromo-N-(4-hydroxybutyl)benzamide
CID 106840118
1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 82833458
1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312051
1-[[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113311941
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103157092
1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445974
1-[[(5-methylfuran-3-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 114819162
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107794783

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115450660) is 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is Nc1cc(Br)cc(C(=O)NCC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BOKRGSGRCJLSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-3-7(4-9(14)5-8)10(16)15-6-12(1-2-12)11(17)18/h3-5H,1-2,6,14H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).