(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile

C14H18N2O — CID 94173527

IUPAC(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
SMILESN#C[C@H](CN1CCCC1)[C@H](O)c1ccccc1
InChIInChI=1S/C14H18N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-9,11H2/t13-,14-/m1/s1
InChIKeyOZRKCVSFDSKHPT-ZIAGYGMSSA-N
MW230.31 g/mol
LogP1.96
Rot. Bonds4

About (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile

(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile (PubChem CID 94173527) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
PubChem CID94173527
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
SMILESN#C[C@H](CN1CCCC1)[C@H](O)c1ccccc1
InChIInChI=1S/C14H18N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-9,11H2/t13-,14-/m1/s1
InChIKeyOZRKCVSFDSKHPT-ZIAGYGMSSA-N
XLogP1.96
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
The IUPAC name of (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile (CID 94173527) is (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile.
What is the SMILES notation for (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
The canonical SMILES for (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile is N#C[C@H](CN1CCCC1)[C@H](O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
The InChIKey is OZRKCVSFDSKHPT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-9,11H2/t13-,14-/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile has a molecular weight of 230.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile is sourced from PubChem (CID 94173527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).