(3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile

C18H18N2O — CID 118528872

IUPAC(3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H18N2O/c19-14-20-11-10-18(12-20)21-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-13H2/t18-/m1/s1
InChIKeyKIUBKYHEXRZYKC-GOSISDBHSA-N
MW278.36 g/mol
LogP3.43
Rot. Bonds4

About (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile

(3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile (PubChem CID 118528872) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile
PubChem CID118528872
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H18N2O/c19-14-20-11-10-18(12-20)21-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-13H2/t18-/m1/s1
InChIKeyKIUBKYHEXRZYKC-GOSISDBHSA-N
XLogP3.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile (CID 118528872) is (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](OCc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile?
The InChIKey is KIUBKYHEXRZYKC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N2O/c19-14-20-11-10-18(12-20)21-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-13H2/t18-/m1/s1.
What are the key properties of (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile?
(3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 118528872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).