[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone

C15H21NO — CID 791598

IUPAC[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C15H21NO/c1-11-6-4-9-14(10-11)15(17)16-12(2)7-5-8-13(16)3/h4,6,9-10,12-13H,5,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyTYGISFKQVIYHFA-STQMWFEESA-N
MW231.34 g/mol
LogP3.40
Rot. Bonds1

About [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone

[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 791598) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID791598
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C15H21NO/c1-11-6-4-9-14(10-11)15(17)16-12(2)7-5-8-13(16)3/h4,6,9-10,12-13H,5,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyTYGISFKQVIYHFA-STQMWFEESA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(2R,6S)-2,6-dimethylpiperidin-1-yl]-(3-iodophenyl)methanone
CID 103715014
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107036490
(2,6-dimethylpiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 2852240
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 95319434
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
(2,6-dimethylpiperidin-1-yl)-(1H-indol-6-yl)methanone
CID 55226480
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
(2,6-dimethylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104628294
(2-chloro-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 885739
(2-bromo-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103848525

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone (CID 791598) is [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is TYGISFKQVIYHFA-STQMWFEESA-N. The full InChI is InChI=1S/C15H21NO/c1-11-6-4-9-14(10-11)15(17)16-12(2)7-5-8-13(16)3/h4,6,9-10,12-13H,5,7-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone?
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 231.34 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 791598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).