2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid

C13H14BrNO3 — CID 113396633

IUPAC2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C2CC2)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-6-9(2-5-11(8)14)13(18)15(7-12(16)17)10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,16,17)
InChIKeyHIGWJNHNHFTBEN-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.45
Rot. Bonds4

About 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid

2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid (PubChem CID 113396633) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid
PubChem CID113396633
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C2CC2)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-6-9(2-5-11(8)14)13(18)15(7-12(16)17)10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,16,17)
InChIKeyHIGWJNHNHFTBEN-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]acetic acid
CID 63210029
2-[cyclopropyl-(3,4-dichlorobenzoyl)amino]acetic acid
CID 54946136
4-bromo-N-(cyclopropylmethyl)-N,3-dimethylbenzamide
CID 115770194
2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid
CID 54946184
ethyl 2-[(4-amino-3-methylbenzoyl)-cyclopropylamino]acetate
CID 60953815
3-[cyclopropyl-(4-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 107674734
3-[cyclopropyl-(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 54926497
4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]propanoic acid
CID 63209469
N-cyclopropyl-N-(2-hydroxyethyl)-3,4-dimethylbenzamide
CID 43576906
2-[(3-bromothiophene-2-carbonyl)-cyclopropylamino]acetic acid
CID 62034468
2-[cyclopropyl-(3,5-dimethoxybenzoyl)amino]acetic acid
CID 60825353

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid (CID 113396633) is 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)C2CC2)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid?
The InChIKey is HIGWJNHNHFTBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-6-9(2-5-11(8)14)13(18)15(7-12(16)17)10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid?
2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid has a molecular weight of 312.16 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid is sourced from PubChem (CID 113396633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).