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

C23H28N2O2 — CID 54650721

IUPAC(2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)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+/m0/s1
InChIKeyJEBOKIFVNGCJKR-BHDDXSALSA-N
MW364.49 g/mol
LogP3.60
Rot. Bonds4

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

(2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (PubChem CID 54650721) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
PubChem CID54650721
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)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+/m0/s1
InChIKeyJEBOKIFVNGCJKR-BHDDXSALSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (CID 54650721) is (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1.
What is the InChIKey of (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The InChIKey is JEBOKIFVNGCJKR-BHDDXSALSA-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+/m0/s1.
What are the key properties of (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
(2R,3R,4S)-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 (2R,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).