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

C22H26N2O3 — CID 54650115

IUPAC(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@H]1CO
InChIInChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20-,22-/m1/s1
InChIKeyFOQJOAXBJHEYGA-KCZVDYSFSA-N
MW366.46 g/mol
LogP2.44
Rot. Bonds5

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

(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (PubChem CID 54650115) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
PubChem CID54650115
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@H]1CO
InChIInChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20-,22-/m1/s1
InChIKeyFOQJOAXBJHEYGA-KCZVDYSFSA-N
XLogP2.44
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.44
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 (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (CID 54650115) is (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is COCC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@H]1CO.
What is the InChIKey of (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The InChIKey is FOQJOAXBJHEYGA-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20-,22-/m1/s1.
What are the key properties of (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile has a molecular weight of 366.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).