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

C22H26N2O2 — CID 54651153

IUPAC(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCCC3)[C@@H]2CO)cc1
InChIInChI=1S/C22H26N2O2/c1-2-3-4-7-16-10-12-17(13-11-16)21-19(14-23)24(20(21)15-25)22(26)18-8-5-6-9-18/h10-13,18-21,25H,2-3,5-6,8-9,15H2,1H3/t19-,20-,21+/m1/s1
InChIKeyDRYQKBTZNUWAKS-NJYVYQBISA-N
MW350.46 g/mol
LogP3.21
Rot. Bonds4

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

(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (PubChem CID 54651153) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
PubChem CID54651153
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCCC3)[C@@H]2CO)cc1
InChIInChI=1S/C22H26N2O2/c1-2-3-4-7-16-10-12-17(13-11-16)21-19(14-23)24(20(21)15-25)22(26)18-8-5-6-9-18/h10-13,18-21,25H,2-3,5-6,8-9,15H2,1H3/t19-,20-,21+/m1/s1
InChIKeyDRYQKBTZNUWAKS-NJYVYQBISA-N
XLogP3.21
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.21
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 (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (CID 54651153) is (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCCC3)[C@@H]2CO)cc1.
What is the InChIKey of (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The InChIKey is DRYQKBTZNUWAKS-NJYVYQBISA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-3-4-7-16-10-12-17(13-11-16)21-19(14-23)24(20(21)15-25)22(26)18-8-5-6-9-18/h10-13,18-21,25H,2-3,5-6,8-9,15H2,1H3/t19-,20-,21+/m1/s1.
What are the key properties of (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile has a molecular weight of 350.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54651153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).