(2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid

C12H11NO4 — CID 154734319

IUPAC(2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)N1C(=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11NO4/c1-7-4-2-3-5-8(7)11(15)13-9(12(16)17)6-10(13)14/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyRSPIDHXLVXDISW-VIFPVBQESA-N
MW233.22 g/mol
LogP0.82
Rot. Bonds2

About (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid

(2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 154734319) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID154734319
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)N1C(=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11NO4/c1-7-4-2-3-5-8(7)11(15)13-9(12(16)17)6-10(13)14/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyRSPIDHXLVXDISW-VIFPVBQESA-N
XLogP0.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid (CID 154734319) is (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid is Cc1ccccc1C(=O)N1C(=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is RSPIDHXLVXDISW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-4-2-3-5-8(7)11(15)13-9(12(16)17)6-10(13)14/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid?
(2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 154734319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).