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

C14H19NO — CID 95242083

IUPAC(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one
SMILESC[C@@H]1CN(Cc2ccccc2)CC(=O)[C@@H]1C
InChIInChI=1S/C14H19NO/c1-11-8-15(10-14(16)12(11)2)9-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyXAROUNQNJBQCKU-VXGBXAGGSA-N
MW217.31 g/mol
LogP2.34
Rot. Bonds2

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

(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one (PubChem CID 95242083) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one.

Molecular Properties

Compound Name(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one
PubChem CID95242083
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one
SMILESC[C@@H]1CN(Cc2ccccc2)CC(=O)[C@@H]1C
InChIInChI=1S/C14H19NO/c1-11-8-15(10-14(16)12(11)2)9-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyXAROUNQNJBQCKU-VXGBXAGGSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-1-benzylpyrrolidin-3-one
CID 73010900
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
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(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
1-benzyl-3-bromo-4-methylpyrrolidine
CID 127008953
1-benzyl-3-methylpiperidin-4-one
CID 560965
(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one
CID 99723982
methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
CID 59136239
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one?
The IUPAC name of (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one (CID 95242083) is (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one.
What is the SMILES notation for (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one?
The canonical SMILES for (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one is C[C@@H]1CN(Cc2ccccc2)CC(=O)[C@@H]1C.
What is the InChIKey of (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one?
The InChIKey is XAROUNQNJBQCKU-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-8-15(10-14(16)12(11)2)9-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one?
(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one has a molecular weight of 217.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one is sourced from PubChem (CID 95242083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).