(2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid

C17H21N3O4 — CID 10044514

IUPAC(2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)Nc1ccccc1
InChIInChI=1S/C17H21N3O4/c21-15-13(10-11-6-8-18-9-7-11)14(16(22)23)20(15)17(24)19-12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2,(H,19,24)(H,22,23)/t13-,14+/m1/s1
InChIKeyLLHQEYJISFCOIX-KGLIPLIRSA-N
MW331.37 g/mol
LogP1.52
Rot. Bonds4

About (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid

(2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid (PubChem CID 10044514) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid
PubChem CID10044514
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)Nc1ccccc1
InChIInChI=1S/C17H21N3O4/c21-15-13(10-11-6-8-18-9-7-11)14(16(22)23)20(15)17(24)19-12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2,(H,19,24)(H,22,23)/t13-,14+/m1/s1
InChIKeyLLHQEYJISFCOIX-KGLIPLIRSA-N
XLogP1.52
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid (CID 10044514) is (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)Nc1ccccc1.
What is the InChIKey of (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?
The InChIKey is LLHQEYJISFCOIX-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-15-13(10-11-6-8-18-9-7-11)14(16(22)23)20(15)17(24)19-12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2,(H,19,24)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid?
(2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 10044514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).