3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C22H37NO4 — CID 21258251

IUPAC3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C22H37NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h17-18H,4-16H2,1-3H3
InChIKeyNSEWQAAURSWQID-UHFFFAOYSA-N
MW379.54 g/mol
LogP4.28
Rot. Bonds8

About 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 21258251) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID21258251
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C22H37NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h17-18H,4-16H2,1-3H3
InChIKeyNSEWQAAURSWQID-UHFFFAOYSA-N
XLogP4.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 21258251) is 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is NSEWQAAURSWQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h17-18H,4-16H2,1-3H3.
What are the key properties of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 21258251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).