(2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile

C18H18N2O — CID 166849186

IUPAC(2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1N[C@@H](CCO)[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O/c19-12-17-18(16(20-17)10-11-21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-18,20-21H,10-11H2/t16-,17+,18-/m0/s1
InChIKeyQIKHGTOPKNWSDX-KSZLIROESA-N
MW278.36 g/mol
LogP2.68
Rot. Bonds4

About (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile

(2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile (PubChem CID 166849186) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile
PubChem CID166849186
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1N[C@@H](CCO)[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O/c19-12-17-18(16(20-17)10-11-21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-18,20-21H,10-11H2/t16-,17+,18-/m0/s1
InChIKeyQIKHGTOPKNWSDX-KSZLIROESA-N
XLogP2.68
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile (CID 166849186) is (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile is N#C[C@H]1N[C@@H](CCO)[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
The InChIKey is QIKHGTOPKNWSDX-KSZLIROESA-N. The full InChI is InChI=1S/C18H18N2O/c19-12-17-18(16(20-17)10-11-21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-18,20-21H,10-11H2/t16-,17+,18-/m0/s1.
What are the key properties of (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
(2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(2-hydroxyethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 166849186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).