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

C21H35NO4 — CID 23224738

IUPAC3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid
SMILESCCC(C1CCCCC1)C1CCCN(C(=O)C(=O)C(C)(C)C)C1C(=O)O
InChIInChI=1S/C21H35NO4/c1-5-15(14-10-7-6-8-11-14)16-12-9-13-22(17(16)20(25)26)19(24)18(23)21(2,3)4/h14-17H,5-13H2,1-4H3,(H,25,26)
InChIKeyGIUWJBQLZFLNHP-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.90
Rot. Bonds5

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

3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid (PubChem CID 23224738) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid
PubChem CID23224738
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid
SMILESCCC(C1CCCCC1)C1CCCN(C(=O)C(=O)C(C)(C)C)C1C(=O)O
InChIInChI=1S/C21H35NO4/c1-5-15(14-10-7-6-8-11-14)16-12-9-13-22(17(16)20(25)26)19(24)18(23)21(2,3)4/h14-17H,5-13H2,1-4H3,(H,25,26)
InChIKeyGIUWJBQLZFLNHP-UHFFFAOYSA-N
XLogP3.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.90
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-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid (CID 23224738) is 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid is CCC(C1CCCCC1)C1CCCN(C(=O)C(=O)C(C)(C)C)C1C(=O)O.
What is the InChIKey of 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
The InChIKey is GIUWJBQLZFLNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-5-15(14-10-7-6-8-11-14)16-12-9-13-22(17(16)20(25)26)19(24)18(23)21(2,3)4/h14-17H,5-13H2,1-4H3,(H,25,26).
What are the key properties of 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid?
3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid has a molecular weight of 365.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylpropyl)-1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 23224738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).