5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid

C31H35NO4 — CID 22616240

IUPAC5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C)NC(c2ccccc2)C(Cc2ccccc2)(C(=O)O)C1C(C)c1ccccc1
InChIInChI=1S/C31H35NO4/c1-4-30(28(33)34)22(3)32-27(25-18-12-7-13-19-25)31(29(35)36,20-23-14-8-5-9-15-23)26(30)21(2)24-16-10-6-11-17-24/h5-19,21-22,26-27,32H,4,20H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyITTOIGXGGRPHLW-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.93
Rot. Bonds8

About 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid

5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid (PubChem CID 22616240) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid
PubChem CID22616240
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C)NC(c2ccccc2)C(Cc2ccccc2)(C(=O)O)C1C(C)c1ccccc1
InChIInChI=1S/C31H35NO4/c1-4-30(28(33)34)22(3)32-27(25-18-12-7-13-19-25)31(29(35)36,20-23-14-8-5-9-15-23)26(30)21(2)24-16-10-6-11-17-24/h5-19,21-22,26-27,32H,4,20H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyITTOIGXGGRPHLW-UHFFFAOYSA-N
XLogP5.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2,5,6-trimethyl-4-phenylpiperidine-3,5-dicarboxylic acid
CID 57262586
(2S,3S,5S,6S)-4-benzyl-3,5-dimethyl-2,6-diphenylpiperidin-4-ol
CID 7243060
2-(2-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
CID 77464542
4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid
CID 69432260
(2R,3R,4R,6R)-4-benzyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 124714824
(2R,3R,4S,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 98713917
ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 105360076
[1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate
CID 175039067
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
acetic acid;5-methyl-2-(1-phenylethyl)cyclohexan-1-ol
CID 175136847

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid?
The IUPAC name of 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid (CID 22616240) is 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid?
The canonical SMILES for 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid is CCC1(C(=O)O)C(C)NC(c2ccccc2)C(Cc2ccccc2)(C(=O)O)C1C(C)c1ccccc1.
What is the InChIKey of 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid?
The InChIKey is ITTOIGXGGRPHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-4-30(28(33)34)22(3)32-27(25-18-12-7-13-19-25)31(29(35)36,20-23-14-8-5-9-15-23)26(30)21(2)24-16-10-6-11-17-24/h5-19,21-22,26-27,32H,4,20H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid?
5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 485.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-ethyl-2-methyl-6-phenyl-4-(1-phenylethyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 22616240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).