3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid

C13H13BrClNO3 — CID 60845778

IUPAC3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc(Br)cc1Cl)C1CC1
InChIInChI=1S/C13H13BrClNO3/c14-8-1-4-10(11(15)7-8)13(19)16(9-2-3-9)6-5-12(17)18/h1,4,7,9H,2-3,5-6H2,(H,17,18)
InChIKeyKEYGGPHOGZKJBG-UHFFFAOYSA-N
MW346.61 g/mol
LogP3.18
Rot. Bonds5

About 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid

3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid (PubChem CID 60845778) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
PubChem CID60845778
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc(Br)cc1Cl)C1CC1
InChIInChI=1S/C13H13BrClNO3/c14-8-1-4-10(11(15)7-8)13(19)16(9-2-3-9)6-5-12(17)18/h1,4,7,9H,2-3,5-6H2,(H,17,18)
InChIKeyKEYGGPHOGZKJBG-UHFFFAOYSA-N
XLogP3.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 60845609
3-[(4-chloro-2-hydroxybenzoyl)-cyclopropylamino]propanoic acid
CID 60845225
4-bromo-2-chloro-N-cyclohexyl-N-ethylbenzamide
CID 52696658
3-[(5-chloro-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 82880452
4-bromo-2-chloro-N-piperidin-3-yl-N-propylbenzamide
CID 63637268
3-[cyclopropyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674735
N-(2-amino-2-hydroxyiminoethyl)-4-bromo-2-chloro-N-cyclopentylbenzamide
CID 77044484
4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
CID 107026297
3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 60845588
4-bromo-N-(2-chloroethyl)-N-cyclobutyl-2-hydroxybenzamide
CID 102872665
3-[cyclopropyl-(2-fluorobenzoyl)amino]propanoic acid
CID 54926357
3-[(5-chlorothiophene-2-carbonyl)-cyclopropylamino]propanoic acid
CID 60845442

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid (CID 60845778) is 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid is O=C(O)CCN(C(=O)c1ccc(Br)cc1Cl)C1CC1.
What is the InChIKey of 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid?
The InChIKey is KEYGGPHOGZKJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-8-1-4-10(11(15)7-8)13(19)16(9-2-3-9)6-5-12(17)18/h1,4,7,9H,2-3,5-6H2,(H,17,18).
What are the key properties of 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid?
3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid has a molecular weight of 346.61 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60845778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).