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1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid

C20H28N2O4 — CID 122113497

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-13-5-6-16(19(25)26)11-22(13)18(24)15-9-7-14(8-10-15)17(23)21-12-20(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyCXQVASXODVIDNL-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.79
Rot. Bonds4

About 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid

1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113497) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113497
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-13-5-6-16(19(25)26)11-22(13)18(24)15-9-7-14(8-10-15)17(23)21-12-20(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyCXQVASXODVIDNL-UHFFFAOYSA-N
XLogP2.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid (CID 122113497) is 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1ccc(C(=O)NCC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is CXQVASXODVIDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-5-6-16(19(25)26)11-22(13)18(24)15-9-7-14(8-10-15)17(23)21-12-20(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23)(H,25,26).
What are the key properties of 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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