4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid

C12H11NO5 — CID 71382493

IUPAC4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
SMILESO=C(O)C1CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C12H11NO5/c14-10-6-9(11(15)16)13(10)12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyQLKXZXHOKWJHMN-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.01
Rot. Bonds3

About 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid

4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid (PubChem CID 71382493) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
PubChem CID71382493
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
SMILESO=C(O)C1CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C12H11NO5/c14-10-6-9(11(15)16)13(10)12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyQLKXZXHOKWJHMN-UHFFFAOYSA-N
XLogP1.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
CID 160811787
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl (5S)-5-carbamoyl-2-oxoimidazolidine-1-carboxylate
CID 143123458
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
The IUPAC name of 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid (CID 71382493) is 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
The canonical SMILES for 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid is O=C(O)C1CC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
The InChIKey is QLKXZXHOKWJHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10-6-9(11(15)16)13(10)12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16).
What are the key properties of 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid?
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid is sourced from PubChem (CID 71382493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).