2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid

C13H14BrClN2O3 — CID 116683475

IUPAC2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Nc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H14BrClN2O3/c1-7(12(18)19)8-5-17(6-8)13(20)16-9-2-3-11(15)10(14)4-9/h2-4,7-8H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeySYMAXBDFNYMSNE-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.29
Rot. Bonds3

About 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid

2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 116683475) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid
PubChem CID116683475
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Nc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H14BrClN2O3/c1-7(12(18)19)8-5-17(6-8)13(20)16-9-2-3-11(15)10(14)4-9/h2-4,7-8H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeySYMAXBDFNYMSNE-UHFFFAOYSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(3,4-dimethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682807
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
2-[1-[(2,6-dichloro-3-methylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682753
2-[1-[(5-chloro-2-methylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682712
2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106605652
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid
CID 116683256
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
2-[1-[(6-ethoxy-3-pyridinyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683489
2-[1-(2-chloro-5-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 106500416
N-(3-bromo-4-chlorophenyl)-2-phenylpropanamide
CID 114028820

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid (CID 116683475) is 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)Nc2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is SYMAXBDFNYMSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c1-7(12(18)19)8-5-17(6-8)13(20)16-9-2-3-11(15)10(14)4-9/h2-4,7-8H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 361.62 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).