2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one

C14H19NO4 — CID 70713331

IUPAC2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)o1
InChIInChI=1S/C14H19NO4/c1-9-8-15(5-4-14(9,3)18)13(17)12-7-11(16)6-10(2)19-12/h6-7,9,18H,4-5,8H2,1-3H3/t9-,14+/m1/s1
InChIKeyVPFHENRSHLEVRV-OTYXRUKQSA-N
MW265.31 g/mol
LogP1.18
Rot. Bonds1

About 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one

2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 70713331) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID70713331
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)o1
InChIInChI=1S/C14H19NO4/c1-9-8-15(5-4-14(9,3)18)13(17)12-7-11(16)6-10(2)19-12/h6-7,9,18H,4-5,8H2,1-3H3/t9-,14+/m1/s1
InChIKeyVPFHENRSHLEVRV-OTYXRUKQSA-N
XLogP1.18
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one (CID 70713331) is 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)o1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is VPFHENRSHLEVRV-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-8-15(5-4-14(9,3)18)13(17)12-7-11(16)6-10(2)19-12/h6-7,9,18H,4-5,8H2,1-3H3/t9-,14+/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 265.31 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 70713331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).