(2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

C18H20N2O — CID 54651107

IUPAC(2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1N[C@@H](CO)[C@@H]1c1ccc(C#CC2CCCC2)cc1
InChIInChI=1S/C18H20N2O/c19-11-16-18(17(12-21)20-16)15-9-7-14(8-10-15)6-5-13-3-1-2-4-13/h7-10,13,16-18,20-21H,1-4,12H2/t16-,17-,18+/m0/s1
InChIKeyKXHKWEHHSMNYHP-OKZBNKHCSA-N
MW280.37 g/mol
LogP2.17
Rot. Bonds2

About (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54651107) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54651107
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1N[C@@H](CO)[C@@H]1c1ccc(C#CC2CCCC2)cc1
InChIInChI=1S/C18H20N2O/c19-11-16-18(17(12-21)20-16)15-9-7-14(8-10-15)6-5-13-3-1-2-4-13/h7-10,13,16-18,20-21H,1-4,12H2/t16-,17-,18+/m0/s1
InChIKeyKXHKWEHHSMNYHP-OKZBNKHCSA-N
XLogP2.17
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
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,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54651107) is (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1N[C@@H](CO)[C@@H]1c1ccc(C#CC2CCCC2)cc1.
What is the InChIKey of (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is KXHKWEHHSMNYHP-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H20N2O/c19-11-16-18(17(12-21)20-16)15-9-7-14(8-10-15)6-5-13-3-1-2-4-13/h7-10,13,16-18,20-21H,1-4,12H2/t16-,17-,18+/m0/s1.
What are the key properties of (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 280.37 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54651107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).