(6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one

C13H17NO2 — CID 139197578

IUPAC(6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one
SMILESCC1(C)CC(=O)C[C@@H](c2ccccc2O)N1
InChIInChI=1S/C13H17NO2/c1-13(2)8-9(15)7-11(14-13)10-5-3-4-6-12(10)16/h3-6,11,14,16H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyWLNCRMBPGKNVLJ-NSHDSACASA-N
MW219.28 g/mol
LogP2.16
Rot. Bonds1

About (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one

(6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one (PubChem CID 139197578) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one
PubChem CID139197578
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one
SMILESCC1(C)CC(=O)C[C@@H](c2ccccc2O)N1
InChIInChI=1S/C13H17NO2/c1-13(2)8-9(15)7-11(14-13)10-5-3-4-6-12(10)16/h3-6,11,14,16H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyWLNCRMBPGKNVLJ-NSHDSACASA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one?
The IUPAC name of (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one (CID 139197578) is (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one.
What is the SMILES notation for (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one?
The canonical SMILES for (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one is CC1(C)CC(=O)C[C@@H](c2ccccc2O)N1.
What is the InChIKey of (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one?
The InChIKey is WLNCRMBPGKNVLJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)8-9(15)7-11(14-13)10-5-3-4-6-12(10)16/h3-6,11,14,16H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one?
(6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one has a molecular weight of 219.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxyphenyl)-2,2-dimethylpiperidin-4-one is sourced from PubChem (CID 139197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).