1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid

C18H25NO3 — CID 122119697

IUPAC1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C)(C)Cc2ccccc2)C1
InChIInChI=1S/C18H25NO3/c1-13-9-15(16(20)21)12-19(11-13)17(22)18(2,3)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,21)
InChIKeyHNIZEUDSVQPCDV-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.82
Rot. Bonds4

About 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid

1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119697) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119697
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C)(C)Cc2ccccc2)C1
InChIInChI=1S/C18H25NO3/c1-13-9-15(16(20)21)12-19(11-13)17(22)18(2,3)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,21)
InChIKeyHNIZEUDSVQPCDV-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-[2-(2-methoxyphenyl)-2-methylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119780
5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119751
5-methyl-1-(2-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122120007
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
1-[2-[acetyl(2-phenylethyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117056
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122513
1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119811
1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122116998
1-[(2-methoxy-2-phenylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124047

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid (CID 122119697) is 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C(C)(C)Cc2ccccc2)C1.
What is the InChIKey of 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HNIZEUDSVQPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-9-15(16(20)21)12-19(11-13)17(22)18(2,3)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,21).
What are the key properties of 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).