(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile

C21H26N2O3S — CID 54649920

IUPAC(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H]1C#N
InChIInChI=1S/C21H26N2O3S/c1-2-27(25,26)23-19(14-22)21(20(23)15-24)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h10-13,16,19-21,24H,2-4,6-8,15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyFMUUBOBUXMLTIS-PWRODBHTSA-N
MW386.52 g/mol
LogP2.62
Rot. Bonds5

About (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile

(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54649920) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54649920
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H]1C#N
InChIInChI=1S/C21H26N2O3S/c1-2-27(25,26)23-19(14-22)21(20(23)15-24)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h10-13,16,19-21,24H,2-4,6-8,15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyFMUUBOBUXMLTIS-PWRODBHTSA-N
XLogP2.62
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54649920) is (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile is CCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H]1C#N.
What is the InChIKey of (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is FMUUBOBUXMLTIS-PWRODBHTSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-2-27(25,26)23-19(14-22)21(20(23)15-24)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h10-13,16,19-21,24H,2-4,6-8,15H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 386.52 g/mol, XLogP of 2.62, 5 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-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54649920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).