(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one

C18H25NO2 — CID 11437678

IUPAC(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one
SMILESO=C1OCCCC[C@H]1[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C18H25NO2/c20-18-16(10-5-7-13-21-18)17-11-4-6-12-19(17)14-15-8-2-1-3-9-15/h1-3,8-9,16-17H,4-7,10-14H2/t16-,17+/m0/s1
InChIKeyIGOSZOWUHOKASG-DLBZAZTESA-N
MW287.40 g/mol
LogP3.38
Rot. Bonds3

About (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one

(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one (PubChem CID 11437678) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one
PubChem CID11437678
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one
SMILESO=C1OCCCC[C@H]1[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C18H25NO2/c20-18-16(10-5-7-13-21-18)17-11-4-6-12-19(17)14-15-8-2-1-3-9-15/h1-3,8-9,16-17H,4-7,10-14H2/t16-,17+/m0/s1
InChIKeyIGOSZOWUHOKASG-DLBZAZTESA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
(R)-((R)-1-Methyl-piperidin-2-yl)-m-tolyl-acetic acid methyl ester
CID 44273085
(+/-)-threo-N-(2-Phenylethyl)methylphenidate
CID 52943716
(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
CID 52946144
(+/-)-threo-N-Allylmethylphenidate
CID 52947332
N-Benzylmethylphenidate
CID 52948224
(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
(+/-)-threo-N-Propargylmethylphenidate
CID 52948667
3-(4-Iodo-phenyl)-6-methyl-6-aza-bicyclo[3.2.2]nonane-4-carboxylic acid methyl ester
CID 44372823
(R)-((R)-1-Methyl-piperidin-2-yl)-phenyl-acetic acid methyl ester
CID 15467761
1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid nonyl ester
CID 10522336
1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10547222

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one?
The IUPAC name of (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one (CID 11437678) is (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one.
What is the SMILES notation for (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one?
The canonical SMILES for (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one is O=C1OCCCC[C@H]1[C@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one?
The InChIKey is IGOSZOWUHOKASG-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25NO2/c20-18-16(10-5-7-13-21-18)17-11-4-6-12-19(17)14-15-8-2-1-3-9-15/h1-3,8-9,16-17H,4-7,10-14H2/t16-,17+/m0/s1.
What are the key properties of (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one?
(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one has a molecular weight of 287.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one is sourced from PubChem (CID 11437678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).