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

C7H13NO — CID 100975212

IUPAC(3S,5R)-3,5-dimethylpiperidin-4-one
SMILESC[C@@H]1CNC[C@H](C)C1=O
InChIInChI=1S/C7H13NO/c1-5-3-8-4-6(2)7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6+
InChIKeyAMGHHWQPWHGXHB-OLQVQODUSA-N
MW127.19 g/mol
LogP0.43
Rot. Bonds

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

(3S,5R)-3,5-dimethylpiperidin-4-one (PubChem CID 100975212) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethylpiperidin-4-one
PubChem CID100975212
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(3S,5R)-3,5-dimethylpiperidin-4-one
SMILESC[C@@H]1CNC[C@H](C)C1=O
InChIInChI=1S/C7H13NO/c1-5-3-8-4-6(2)7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6+
InChIKeyAMGHHWQPWHGXHB-OLQVQODUSA-N
XLogP0.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethylpiperidin-4-one?
The IUPAC name of (3S,5R)-3,5-dimethylpiperidin-4-one (CID 100975212) is (3S,5R)-3,5-dimethylpiperidin-4-one.
What is the SMILES notation for (3S,5R)-3,5-dimethylpiperidin-4-one?
The canonical SMILES for (3S,5R)-3,5-dimethylpiperidin-4-one is C[C@@H]1CNC[C@H](C)C1=O.
What is the InChIKey of (3S,5R)-3,5-dimethylpiperidin-4-one?
The InChIKey is AMGHHWQPWHGXHB-OLQVQODUSA-N. The full InChI is InChI=1S/C7H13NO/c1-5-3-8-4-6(2)7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6+.
What are the key properties of (3S,5R)-3,5-dimethylpiperidin-4-one?
(3S,5R)-3,5-dimethylpiperidin-4-one has a molecular weight of 127.19 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethylpiperidin-4-one is sourced from PubChem (CID 100975212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).