1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid

C24H29NO3 — CID 119168430

IUPAC1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCC(C)C(Cc1ccccc1)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C24H29NO3/c1-18(2)21(17-19-9-5-3-6-10-19)22(26)25-15-13-24(14-16-25,23(27)28)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,27,28)
InChIKeyGAXUXUIEAZJPFG-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.15
Rot. Bonds6

About 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid

1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168430) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168430
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCC(C)C(Cc1ccccc1)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C24H29NO3/c1-18(2)21(17-19-9-5-3-6-10-19)22(26)25-15-13-24(14-16-25,23(27)28)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,27,28)
InChIKeyGAXUXUIEAZJPFG-UHFFFAOYSA-N
XLogP4.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(methylamino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 62639706
(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
CID 156759016
1-[3-(2-fluorophenyl)-2-methylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168537
1-(2-phenoxypropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433322
1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 97233581
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
1-(3-aminopiperidin-1-yl)-2-benzyl-3-methylbutan-1-one;hydrochloride
CID 119378254
(2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one
CID 126641412
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539357

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid (CID 119168430) is 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid is CC(C)C(Cc1ccccc1)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is GAXUXUIEAZJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-18(2)21(17-19-9-5-3-6-10-19)22(26)25-15-13-24(14-16-25,23(27)28)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,27,28).
What are the key properties of 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 379.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).