(5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one

C20H28N2O3 — CID 98768946

IUPAC(5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one
SMILESCc1ccc([C@@H]2[C@H](C(=O)N3C[C@@H](C)O[C@H](C)C3)CCC(=O)N2C)cc1
InChIInChI=1S/C20H28N2O3/c1-13-5-7-16(8-6-13)19-17(9-10-18(23)21(19)4)20(24)22-11-14(2)25-15(3)12-22/h5-8,14-15,17,19H,9-12H2,1-4H3/t14-,15-,17-,19-/m1/s1
InChIKeyZNOKLHUFOVMVAS-FXRXJOCMSA-N
MW344.46 g/mol
LogP2.54
Rot. Bonds2

About (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one

(5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one (PubChem CID 98768946) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one
PubChem CID98768946
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one
SMILESCc1ccc([C@@H]2[C@H](C(=O)N3C[C@@H](C)O[C@H](C)C3)CCC(=O)N2C)cc1
InChIInChI=1S/C20H28N2O3/c1-13-5-7-16(8-6-13)19-17(9-10-18(23)21(19)4)20(24)22-11-14(2)25-15(3)12-22/h5-8,14-15,17,19H,9-12H2,1-4H3/t14-,15-,17-,19-/m1/s1
InChIKeyZNOKLHUFOVMVAS-FXRXJOCMSA-N
XLogP2.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one (CID 98768946) is (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one is Cc1ccc([C@@H]2[C@H](C(=O)N3C[C@@H](C)O[C@H](C)C3)CCC(=O)N2C)cc1.
What is the InChIKey of (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one?
The InChIKey is ZNOKLHUFOVMVAS-FXRXJOCMSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13-5-7-16(8-6-13)19-17(9-10-18(23)21(19)4)20(24)22-11-14(2)25-15(3)12-22/h5-8,14-15,17,19H,9-12H2,1-4H3/t14-,15-,17-,19-/m1/s1.
What are the key properties of (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one?
(5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one has a molecular weight of 344.46 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one is sourced from PubChem (CID 98768946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).