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

C15H21NO4 — CID 70738744

IUPAC2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CC[C@](C)(O)C(C)(C)C2)o1
InChIInChI=1S/C15H21NO4/c1-10-7-11(17)8-12(20-10)13(18)16-6-5-15(4,19)14(2,3)9-16/h7-8,19H,5-6,9H2,1-4H3/t15-/m0/s1
InChIKeyQAHDKUNWLVNGJM-HNNXBMFYSA-N
MW279.34 g/mol
LogP1.57
Rot. Bonds1

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

2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 70738744) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID70738744
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CC[C@](C)(O)C(C)(C)C2)o1
InChIInChI=1S/C15H21NO4/c1-10-7-11(17)8-12(20-10)13(18)16-6-5-15(4,19)14(2,3)9-16/h7-8,19H,5-6,9H2,1-4H3/t15-/m0/s1
InChIKeyQAHDKUNWLVNGJM-HNNXBMFYSA-N
XLogP1.57
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one (CID 70738744) is 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2CC[C@](C)(O)C(C)(C)C2)o1.
What is the InChIKey of 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is QAHDKUNWLVNGJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-7-11(17)8-12(20-10)13(18)16-6-5-15(4,19)14(2,3)9-16/h7-8,19H,5-6,9H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one?
2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 279.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 70738744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).