[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

C25H30N2O4 — CID 7870382

IUPAC[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-18-10-9-11-19(2)27(18)23(28)17-31-25(30)22-15-8-7-14-21(22)24(29)26(3)16-20-12-5-4-6-13-20/h4-8,12-15,18-19H,9-11,16-17H2,1-3H3/t18-,19+
InChIKeyQEQKEFSPHOEWOH-KDURUIRLSA-N
MW422.53 g/mol
LogP3.91
Rot. Bonds6

About [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (PubChem CID 7870382) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
PubChem CID7870382
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-18-10-9-11-19(2)27(18)23(28)17-31-25(30)22-15-8-7-14-21(22)24(29)26(3)16-20-12-5-4-6-13-20/h4-8,12-15,18-19H,9-11,16-17H2,1-3H3/t18-,19+
InChIKeyQEQKEFSPHOEWOH-KDURUIRLSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate with MolForge

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Related Compounds

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 42892334
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 7870324
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2350620
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 2433708
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 46695873
N-benzyl-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7981693
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507914
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3508798
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2108773
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 51511979
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzamidoacetate
CID 9319445

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (CID 7870382) is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The InChIKey is QEQKEFSPHOEWOH-KDURUIRLSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-10-9-11-19(2)27(18)23(28)17-31-25(30)22-15-8-7-14-21(22)24(29)26(3)16-20-12-5-4-6-13-20/h4-8,12-15,18-19H,9-11,16-17H2,1-3H3/t18-,19+.
What are the key properties of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 7870382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).