1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid

C12H13NO3 — CID 82472302

IUPAC1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid
SMILESCc1ccccc1CN1CC(C(=O)O)C1=O
InChIInChI=1S/C12H13NO3/c1-8-4-2-3-5-9(8)6-13-7-10(11(13)14)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyRRKVOJSCMPWERE-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.04
Rot. Bonds3

About 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid

1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid (PubChem CID 82472302) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid
PubChem CID82472302
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid
SMILESCc1ccccc1CN1CC(C(=O)O)C1=O
InChIInChI=1S/C12H13NO3/c1-8-4-2-3-5-9(8)6-13-7-10(11(13)14)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyRRKVOJSCMPWERE-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
3-acetyl-1-benzylazetidin-2-one
CID 13222627
1-[(4-fluoro-2-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 114346535
2-methyl-1-[(2-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 79371567
1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812158
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
3-methyl-1-[(2-methylphenyl)methyl]-2-oxopiperidine-3-carboxylic acid
CID 68537801
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063892
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213
2-(2-methylphenyl)acetic acid
CID 67440217
1-[(2-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one
CID 122174898
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid (CID 82472302) is 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid is Cc1ccccc1CN1CC(C(=O)O)C1=O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid?
The InChIKey is RRKVOJSCMPWERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-4-2-3-5-9(8)6-13-7-10(11(13)14)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid?
1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid is sourced from PubChem (CID 82472302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).