(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one

C15H21NO — CID 99723982

IUPAC(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one
SMILESC[C@@H]1[C@H](C)C(=O)CN(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C15H21NO/c1-11-12(2)15(17)10-16(13(11)3)9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyDVDWJFDLDUYNRK-AGIUHOORSA-N
MW231.34 g/mol
LogP2.73
Rot. Bonds2

About (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one

(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one (PubChem CID 99723982) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one.

Molecular Properties

Compound Name(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one
PubChem CID99723982
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one
SMILESC[C@@H]1[C@H](C)C(=O)CN(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C15H21NO/c1-11-12(2)15(17)10-16(13(11)3)9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyDVDWJFDLDUYNRK-AGIUHOORSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,6S)-1-benzyl-5,6-dimethylpiperidin-3-one
CID 124709041
(4S,6S)-1-benzyl-4,6-dimethylpiperidin-3-one
CID 95242128
1-benzyl-2,3-dimethylpiperidin-4-one;hydrochloride
CID 53444394
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one
CID 95242083
1-benzyl-2-methylimidazolidin-4-one
CID 138110115
1-benzyl-2,5-dimethylpiperidin-3-one
CID 54593754
1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid
CID 175210645
1-benzyl-4-ethyl-6-phenylpiperidin-3-one
CID 170718651
1-benzyl-2-methyl-5-trimethylsilyl-2,6-dihydropyridin-3-one
CID 11086946
5-benzyl-1,4-dimethyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-3-one
CID 83851141
5-benzyl-4-methyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione
CID 83851212

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one?
The IUPAC name of (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one (CID 99723982) is (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one.
What is the SMILES notation for (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one?
The canonical SMILES for (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one is C[C@@H]1[C@H](C)C(=O)CN(Cc2ccccc2)[C@H]1C.
What is the InChIKey of (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one?
The InChIKey is DVDWJFDLDUYNRK-AGIUHOORSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-12(2)15(17)10-16(13(11)3)9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one?
(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one has a molecular weight of 231.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one is sourced from PubChem (CID 99723982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).