(2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one

C13H21NO2 — CID 12000570

IUPAC(2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](C[C@@H]2CCCCN2C)C1
InChIInChI=1S/C13H21NO2/c1-10-7-12(16-13(15)8-10)9-11-5-3-4-6-14(11)2/h8,11-12H,3-7,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyJFFVCKNYHMIHTF-NWDGAFQWSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds2

About (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one

(2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one (PubChem CID 12000570) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one
PubChem CID12000570
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](C[C@@H]2CCCCN2C)C1
InChIInChI=1S/C13H21NO2/c1-10-7-12(16-13(15)8-10)9-11-5-3-4-6-14(11)2/h8,11-12H,3-7,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyJFFVCKNYHMIHTF-NWDGAFQWSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one (CID 12000570) is (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@@H](C[C@@H]2CCCCN2C)C1.
What is the InChIKey of (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one?
The InChIKey is JFFVCKNYHMIHTF-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-7-12(16-13(15)8-10)9-11-5-3-4-6-14(11)2/h8,11-12H,3-7,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one?
(2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one has a molecular weight of 223.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[(2S)-1-methylpiperidin-2-yl]methyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 12000570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).