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

C12H13NO3 — CID 3694440

IUPAC1-(4-methylbenzoyl)azetidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO3/c1-8-2-4-9(5-3-8)11(14)13-6-10(7-13)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyILIKRFYAMVZWMT-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.15
Rot. Bonds2

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

1-(4-methylbenzoyl)azetidine-3-carboxylic acid (PubChem CID 3694440) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylbenzoyl)azetidine-3-carboxylic acid
PubChem CID3694440
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(4-methylbenzoyl)azetidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO3/c1-8-2-4-9(5-3-8)11(14)13-6-10(7-13)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyILIKRFYAMVZWMT-UHFFFAOYSA-N
XLogP1.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylbenzoyl)azetidine-3-carboxylic acid (CID 3694440) is 1-(4-methylbenzoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylbenzoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylbenzoyl)azetidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-methylbenzoyl)azetidine-3-carboxylic acid?
The InChIKey is ILIKRFYAMVZWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-2-4-9(5-3-8)11(14)13-6-10(7-13)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 1-(4-methylbenzoyl)azetidine-3-carboxylic acid?
1-(4-methylbenzoyl)azetidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 3694440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).