1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid

C12H13BrN2O4 — CID 82859262

IUPAC1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
SMILESCOc1cc(Br)cc(NC(=O)N2CC(C(=O)O)C2)c1
InChIInChI=1S/C12H13BrN2O4/c1-19-10-3-8(13)2-9(4-10)14-12(18)15-5-7(6-15)11(16)17/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyOJMRUPWSNKVDOV-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.01
Rot. Bonds3

About 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid

1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid (PubChem CID 82859262) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
PubChem CID82859262
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
SMILESCOc1cc(Br)cc(NC(=O)N2CC(C(=O)O)C2)c1
InChIInChI=1S/C12H13BrN2O4/c1-19-10-3-8(13)2-9(4-10)14-12(18)15-5-7(6-15)11(16)17/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyOJMRUPWSNKVDOV-UHFFFAOYSA-N
XLogP2.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82860741
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82860449
3-[(3-bromo-5-methoxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551077
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080164
N-(3,5-dimethoxyphenyl)-2,5-dihydropyrrole-1-carboxamide
CID 4994104
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82859803
N-(3-bromo-5-methoxyphenyl)benzamide
CID 82860164
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid (CID 82859262) is 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid is COc1cc(Br)cc(NC(=O)N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
The InChIKey is OJMRUPWSNKVDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-19-10-3-8(13)2-9(4-10)14-12(18)15-5-7(6-15)11(16)17/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 82859262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).