(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile

C17H18N2O3S — CID 134830251

IUPAC(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N
InChIInChI=1S/C17H18N2O3S/c1-23(21,22)19-15(10-18)17(16(19)11-20)14-8-6-13(7-9-14)5-4-12-2-3-12/h6-9,12,15-17,20H,2-3,11H2,1H3/t15-,16+,17+/m0/s1
InChIKeyCRXSCSOEZCOBCF-GVDBMIGSSA-N
MW330.41 g/mol
LogP1.06
Rot. Bonds3

About (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile

(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (PubChem CID 134830251) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
PubChem CID134830251
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N
InChIInChI=1S/C17H18N2O3S/c1-23(21,22)19-15(10-18)17(16(19)11-20)14-8-6-13(7-9-14)5-4-12-2-3-12/h6-9,12,15-17,20H,2-3,11H2,1H3/t15-,16+,17+/m0/s1
InChIKeyCRXSCSOEZCOBCF-GVDBMIGSSA-N
XLogP1.06
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-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)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (CID 134830251) is (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is CS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N.
What is the InChIKey of (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The InChIKey is CRXSCSOEZCOBCF-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23(21,22)19-15(10-18)17(16(19)11-20)14-8-6-13(7-9-14)5-4-12-2-3-12/h6-9,12,15-17,20H,2-3,11H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile has a molecular weight of 330.41 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is sourced from PubChem (CID 134830251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).