2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile

C15H20N2O — CID 134280560

IUPAC2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile
SMILESCC(c1ccccc1)N1CC[C@@H](CC#N)[C@@H](O)C1
InChIInChI=1S/C15H20N2O/c1-12(13-5-3-2-4-6-13)17-10-8-14(7-9-16)15(18)11-17/h2-6,12,14-15,18H,7-8,10-11H2,1H3/t12?,14-,15+/m1/s1
InChIKeyUZCHBRJQALPIQU-UCWKZMIHSA-N
MW244.34 g/mol
LogP2.34
Rot. Bonds3

About 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile

2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile (PubChem CID 134280560) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile
PubChem CID134280560
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile
SMILESCC(c1ccccc1)N1CC[C@@H](CC#N)[C@@H](O)C1
InChIInChI=1S/C15H20N2O/c1-12(13-5-3-2-4-6-13)17-10-8-14(7-9-16)15(18)11-17/h2-6,12,14-15,18H,7-8,10-11H2,1H3/t12?,14-,15+/m1/s1
InChIKeyUZCHBRJQALPIQU-UCWKZMIHSA-N
XLogP2.34
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807
2-(4-hydroxy-1-propan-2-ylpiperidin-3-yl)acetonitrile
CID 167226625
(2R)-4-[(1R)-1-phenylethyl]morpholine-2-carbonitrile
CID 71421335
[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanamine
CID 2237132
2-(3-hydroxy-1-methylpiperidin-4-yl)acetonitrile
CID 105430088
2-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methoxy]acetic acid
CID 18396255
(3R)-3-chloro-1-[(1R)-1-phenylethyl]piperidine
CID 102227667
cyclopropyl-[1-(1-phenylethyl)pyrrolidin-3-yl]methanone
CID 22633923
(3R)-N-ethyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-amine
CID 98177963
2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile
CID 163394278
(NZ)-N-[1-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethylidene]hydroxylamine
CID 87377197
N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]acetamide
CID 51091141

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile (CID 134280560) is 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile is CC(c1ccccc1)N1CC[C@@H](CC#N)[C@@H](O)C1.
What is the InChIKey of 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile?
The InChIKey is UZCHBRJQALPIQU-UCWKZMIHSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12(13-5-3-2-4-6-13)17-10-8-14(7-9-16)15(18)11-17/h2-6,12,14-15,18H,7-8,10-11H2,1H3/t12?,14-,15+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile?
2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile is sourced from PubChem (CID 134280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).