2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one

C19H21NO3 — CID 99994685

IUPAC2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one
SMILESCc1cccc([C@@H]2CCCN(C(=O)c3cc(=O)cc(C)o3)C2)c1
InChIInChI=1S/C19H21NO3/c1-13-5-3-6-15(9-13)16-7-4-8-20(12-16)19(22)18-11-17(21)10-14(2)23-18/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3/t16-/m1/s1
InChIKeyTVNZGOVLWPETMA-MRXNPFEDSA-N
MW311.38 g/mol
LogP3.28
Rot. Bonds2

About 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one

2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one (PubChem CID 99994685) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one.

Molecular Properties

Compound Name2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one
PubChem CID99994685
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one
SMILESCc1cccc([C@@H]2CCCN(C(=O)c3cc(=O)cc(C)o3)C2)c1
InChIInChI=1S/C19H21NO3/c1-13-5-3-6-15(9-13)16-7-4-8-20(12-16)19(22)18-11-17(21)10-14(2)23-18/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3/t16-/m1/s1
InChIKeyTVNZGOVLWPETMA-MRXNPFEDSA-N
XLogP3.28
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
CID 118788868
2-[3-[(4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-6-methylpyran-4-one
CID 118787801
[3-(3-methylphenyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 70706897
1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 176578246
cyclopropyl-[4-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 97138893
2-methyl-6-[(3S)-3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyran-4-one
CID 99929823
3-methyl-7-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]quinazolin-4-one
CID 96581445
[2-[(3R)-3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]urea
CID 99971911
1-[2-methyl-5-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 97127410
2-methyl-6-[(3S)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl]pyran-4-one
CID 97276911
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 70762769
[2-(2-aminoethoxy)-5-chlorophenyl]-[(3R)-3-(3-methylphenyl)piperidin-1-yl]methanone
CID 126444298

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one?
The IUPAC name of 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one (CID 99994685) is 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one.
What is the SMILES notation for 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one?
The canonical SMILES for 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one is Cc1cccc([C@@H]2CCCN(C(=O)c3cc(=O)cc(C)o3)C2)c1.
What is the InChIKey of 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one?
The InChIKey is TVNZGOVLWPETMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-5-3-6-15(9-13)16-7-4-8-20(12-16)19(22)18-11-17(21)10-14(2)23-18/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one?
2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one has a molecular weight of 311.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one is sourced from PubChem (CID 99994685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).