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

C21H35NO4 — CID 15380475

IUPAC3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C21H35NO4/c1-21(2,3)18(23)19(24)22-14-8-7-13-17(22)20(25)26-15-9-12-16-10-5-4-6-11-16/h16-17H,4-15H2,1-3H3
InChIKeyYXBURMMYJOWGPB-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.89
Rot. Bonds6

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

3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate (PubChem CID 15380475) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
PubChem CID15380475
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C21H35NO4/c1-21(2,3)18(23)19(24)22-14-8-7-13-17(22)20(25)26-15-9-12-16-10-5-4-6-11-16/h16-17H,4-15H2,1-3H3
InChIKeyYXBURMMYJOWGPB-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.89
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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Related Compounds

(21S)-1Aza-4,4-dimethyl-6,19-dioxa-2,3,7,20-tetraoxobicyclo[19.4.0] pentacosane
CID 445646
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 15380473
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 21258251
2-Adamantyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 44365344
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 44365450
Ethyl 1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
CID 9903902
1-Methoxyoxalyl-piperidine-2-carboxylic acid 4-cyclohexyl-butyl ester
CID 9819945
methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 11129344
(S)-Ethyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 66742842
(4-Cyclohexyl-2-methylbutan-2-yl) 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338222
2,2-Dimethylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338392
Ethyl 1-(3-methyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 9816510

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The IUPAC name of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate (CID 15380475) is 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The canonical SMILES for 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate is CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The InChIKey is YXBURMMYJOWGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-21(2,3)18(23)19(24)22-14-8-7-13-17(22)20(25)26-15-9-12-16-10-5-4-6-11-16/h16-17H,4-15H2,1-3H3.
What are the key properties of 3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
3-cyclohexylpropyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate has a molecular weight of 365.51 g/mol, XLogP of 3.89, 6 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-oxobutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).