(2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile

C23H28N2O2 — CID 54650723

IUPAC(2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1
InChIInChI=1S/C23H28N2O2/c1-2-3-5-8-17-11-13-18(14-12-17)22-20(15-24)25(21(22)16-26)23(27)19-9-6-4-7-10-19/h11-14,19-22,26H,2-4,6-7,9-10,16H2,1H3/t20-,21+,22-/m1/s1
InChIKeyJEBOKIFVNGCJKR-BHIFYINESA-N
MW364.49 g/mol
LogP3.60
Rot. Bonds4

About (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile

(2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (PubChem CID 54650723) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
PubChem CID54650723
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1
InChIInChI=1S/C23H28N2O2/c1-2-3-5-8-17-11-13-18(14-12-17)22-20(15-24)25(21(22)16-26)23(27)19-9-6-4-7-10-19/h11-14,19-22,26H,2-4,6-7,9-10,16H2,1H3/t20-,21+,22-/m1/s1
InChIKeyJEBOKIFVNGCJKR-BHIFYINESA-N
XLogP3.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-[4-(2-phenylethynyl)phenyl]-N-propylazetidine-1-carboxamide
CID 137641113
(2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650721
(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide
CID 54650198
(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650323
(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650511
(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650758
(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54651010
(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(2-phenylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60188632
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649939
(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54649946
(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54649947
(2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54649948

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (CID 54650723) is (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1.
What is the InChIKey of (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The InChIKey is JEBOKIFVNGCJKR-BHIFYINESA-N. The full InChI is InChI=1S/C23H28N2O2/c1-2-3-5-8-17-11-13-18(14-12-17)22-20(15-24)25(21(22)16-26)23(27)19-9-6-4-7-10-19/h11-14,19-22,26H,2-4,6-7,9-10,16H2,1H3/t20-,21+,22-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
(2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile has a molecular weight of 364.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).