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

C14H18N2O — CID 94173528

IUPAC(2R,3R)-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-/m0/s1
InChIKeyOZRKCVSFDSKHPT-KBPBESRZSA-N
MW230.31 g/mol
LogP1.96
Rot. Bonds4

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

(2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile (PubChem CID 94173528) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
PubChem CID94173528
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2R,3R)-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-/m0/s1
InChIKeyOZRKCVSFDSKHPT-KBPBESRZSA-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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Related Compounds

(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
CID 94173527
(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile
CID 94796317
(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol
CID 31196420
(2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile
CID 94796330
2-(1-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 59851564
(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681499
4-cyclopentyl-2-[hydroxy(phenyl)methyl]-4-methylpentanenitrile
CID 10778537
1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 3102574
(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 822969
2-methyl-3-(4-methyl-1,4-diazepan-1-yl)-1-phenylpropan-1-ol
CID 62619504
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
(1R,4R)-1-phenyl-5-piperidin-1-ylpent-2-ene-1,4-diol
CID 177487208

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
The IUPAC name of (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile (CID 94173528) is (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile.
What is the SMILES notation for (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
The canonical SMILES for (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile is N#C[C@@H](CN1CCCC1)[C@@H](O)c1ccccc1.
What is the InChIKey of (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
The InChIKey is OZRKCVSFDSKHPT-KBPBESRZSA-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-/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile?
(2R,3R)-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 (2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile is sourced from PubChem (CID 94173528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).