1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid

C12H14N2O3 — CID 79311485

IUPAC1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C(=O)O)C2)cc1N
InChIInChI=1S/C12H14N2O3/c1-7-2-3-8(4-10(7)13)11(15)14-5-9(6-14)12(16)17/h2-4,9H,5-6,13H2,1H3,(H,16,17)
InChIKeyXMOUQHWUZWBLAO-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.73
Rot. Bonds2

About 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid

1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid (PubChem CID 79311485) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
PubChem CID79311485
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C(=O)O)C2)cc1N
InChIInChI=1S/C12H14N2O3/c1-7-2-3-8(4-10(7)13)11(15)14-5-9(6-14)12(16)17/h2-4,9H,5-6,13H2,1H3,(H,16,17)
InChIKeyXMOUQHWUZWBLAO-UHFFFAOYSA-N
XLogP0.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
CID 79310414
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
CID 107728109
(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54976973
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
(3-amino-4-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091781
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid (CID 79311485) is 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC(C(=O)O)C2)cc1N.
What is the InChIKey of 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid?
The InChIKey is XMOUQHWUZWBLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-2-3-8(4-10(7)13)11(15)14-5-9(6-14)12(16)17/h2-4,9H,5-6,13H2,1H3,(H,16,17).
What are the key properties of 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid?
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 79311485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).