(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile

C19H19N3O3 — CID 54650061

IUPAC(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N
InChIInChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyNONDGOMIDWLUNU-YQVWRLOYSA-N
MW337.38 g/mol
LogP1.57
Rot. Bonds5

About (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile

(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile (PubChem CID 54650061) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
PubChem CID54650061
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N
InChIInChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyNONDGOMIDWLUNU-YQVWRLOYSA-N
XLogP1.57
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile (CID 54650061) is (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile is COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N.
What is the InChIKey of (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
The InChIKey is NONDGOMIDWLUNU-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).