3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile

C18H18N2O — CID 71562474

IUPAC3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIInChI=1S/C18H18N2O/c19-12-14-5-4-8-17(11-14)21-18(16-9-10-20-13-16)15-6-2-1-3-7-15/h1-8,11,16,18,20H,9-10,13H2/t16-,18-/m1/s1
InChIKeyYVEIFDFSCWTJRT-SJLPKXTDSA-N
MW278.36 g/mol
LogP3.29
Rot. Bonds4

About 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile

3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile (PubChem CID 71562474) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile
PubChem CID71562474
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIInChI=1S/C18H18N2O/c19-12-14-5-4-8-17(11-14)21-18(16-9-10-20-13-16)15-6-2-1-3-7-15/h1-8,11,16,18,20H,9-10,13H2/t16-,18-/m1/s1
InChIKeyYVEIFDFSCWTJRT-SJLPKXTDSA-N
XLogP3.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile (CID 71562474) is 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile is N#Cc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1.
What is the InChIKey of 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile?
The InChIKey is YVEIFDFSCWTJRT-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H18N2O/c19-12-14-5-4-8-17(11-14)21-18(16-9-10-20-13-16)15-6-2-1-3-7-15/h1-8,11,16,18,20H,9-10,13H2/t16-,18-/m1/s1.
What are the key properties of 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile?
3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 71562474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).