(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid

C19H19NO3 — CID 56642675

IUPAC(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO3/c1-14-17(21)20(13-16-10-6-3-7-11-16)19(14,18(22)23)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,22,23)/t14-,19+/m1/s1
InChIKeyPUXQGJQXROAFMN-KUHUBIRLSA-N
MW309.37 g/mol
LogP2.73
Rot. Bonds5

About (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid

(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid (PubChem CID 56642675) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid
PubChem CID56642675
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO3/c1-14-17(21)20(13-16-10-6-3-7-11-16)19(14,18(22)23)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,22,23)/t14-,19+/m1/s1
InChIKeyPUXQGJQXROAFMN-KUHUBIRLSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid (CID 56642675) is (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid is C[C@@H]1C(=O)N(Cc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The InChIKey is PUXQGJQXROAFMN-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-17(21)20(13-16-10-6-3-7-11-16)19(14,18(22)23)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,22,23)/t14-,19+/m1/s1.
What are the key properties of (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 56642675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).