3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid

C21H35NO4 — CID 57187936

IUPAC3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)C(=O)N1CCCC(CCCC2CCCCC2)C1C(=O)O
InChIInChI=1S/C21H35NO4/c1-21(2,3)18(23)19(24)22-14-8-13-16(17(22)20(25)26)12-7-11-15-9-5-4-6-10-15/h15-17H,4-14H2,1-3H3,(H,25,26)
InChIKeyJXWGQZTVSYENAL-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.04
Rot. Bonds6

About 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid

3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid (PubChem CID 57187936) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid
PubChem CID57187936
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)C(=O)N1CCCC(CCCC2CCCCC2)C1C(=O)O
InChIInChI=1S/C21H35NO4/c1-21(2,3)18(23)19(24)22-14-8-13-16(17(22)20(25)26)12-7-11-15-9-5-4-6-10-15/h15-17H,4-14H2,1-3H3,(H,25,26)
InChIKeyJXWGQZTVSYENAL-UHFFFAOYSA-N
XLogP4.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid (CID 57187936) is 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid is CC(C)(C)C(=O)C(=O)N1CCCC(CCCC2CCCCC2)C1C(=O)O.
What is the InChIKey of 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
The InChIKey is JXWGQZTVSYENAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-21(2,3)18(23)19(24)22-14-8-13-16(17(22)20(25)26)12-7-11-15-9-5-4-6-10-15/h15-17H,4-14H2,1-3H3,(H,25,26).
What are the key properties of 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid has a molecular weight of 365.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 57187936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).