2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one

C12H23NO — CID 160985602

IUPAC2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one
SMILESCC1C[C@H](C)N(C(=O)C(C)C)[C@@H](C)C1
InChIInChI=1S/C12H23NO/c1-8(2)12(14)13-10(4)6-9(3)7-11(13)5/h8-11H,6-7H2,1-5H3/t10-,11-/m0/s1
InChIKeyYTBVLJADQLCRJP-QWRGUYRKSA-N
MW197.32 g/mol
LogP2.68
Rot. Bonds1

About 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one

2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one (PubChem CID 160985602) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one
PubChem CID160985602
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one
SMILESCC1C[C@H](C)N(C(=O)C(C)C)[C@@H](C)C1
InChIInChI=1S/C12H23NO/c1-8(2)12(14)13-10(4)6-9(3)7-11(13)5/h8-11H,6-7H2,1-5H3/t10-,11-/m0/s1
InChIKeyYTBVLJADQLCRJP-QWRGUYRKSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one (CID 160985602) is 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one is CC1C[C@H](C)N(C(=O)C(C)C)[C@@H](C)C1.
What is the InChIKey of 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one?
The InChIKey is YTBVLJADQLCRJP-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23NO/c1-8(2)12(14)13-10(4)6-9(3)7-11(13)5/h8-11H,6-7H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one?
2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 160985602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).