2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid

C13H15BrN2O3 — CID 64618820

IUPAC2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(Br)cc1NC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-10(14)5-11(8)15-13(19)16-6-9(7-16)4-12(17)18/h2-3,5,9H,4,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyWKBYTNFQDLGTRA-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid

2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid (PubChem CID 64618820) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
PubChem CID64618820
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(Br)cc1NC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-10(14)5-11(8)15-13(19)16-6-9(7-16)4-12(17)18/h2-3,5,9H,4,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyWKBYTNFQDLGTRA-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(5-bromo-2-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79611094
2-[1-[(2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64616406
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
2-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62690811
2-[1-[(4-bromo-2-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691337
2-[1-[(2-bromo-4-nitrophenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 107810887
2-[1-[(4-fluoro-2-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617654
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569112
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid (CID 64618820) is 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid is Cc1ccc(Br)cc1NC(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
The InChIKey is WKBYTNFQDLGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-2-3-10(14)5-11(8)15-13(19)16-6-9(7-16)4-12(17)18/h2-3,5,9H,4,6-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid has a molecular weight of 327.18 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).