2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile

C21H30N2O3 — CID 69021316

IUPAC2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
SMILESN#CCOCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H30N2O3/c22-13-16-26-15-5-4-14-23-19(9-6-10-21(23)25)11-12-20(24)17-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-12,14-17H2/t19-,20?/m1/s1
InChIKeyFGSXPHXXTMGWBH-FIWHBWSRSA-N
MW358.48 g/mol
LogP3.07
Rot. Bonds11

About 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile

2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile (PubChem CID 69021316) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
PubChem CID69021316
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
SMILESN#CCOCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H30N2O3/c22-13-16-26-15-5-4-14-23-19(9-6-10-21(23)25)11-12-20(24)17-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-12,14-17H2/t19-,20?/m1/s1
InChIKeyFGSXPHXXTMGWBH-FIWHBWSRSA-N
XLogP3.07
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
CID 58804773
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile?
The IUPAC name of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile (CID 69021316) is 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile is N#CCOCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1.
What is the InChIKey of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile?
The InChIKey is FGSXPHXXTMGWBH-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H30N2O3/c22-13-16-26-15-5-4-14-23-19(9-6-10-21(23)25)11-12-20(24)17-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-12,14-17H2/t19-,20?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile?
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile has a molecular weight of 358.48 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile is sourced from PubChem (CID 69021316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).