tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate

C19H36N2O5S — CID 86614290

IUPACtert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCOS(C)(=O)=O)C2CCCCC2)CC1
InChIInChI=1S/C19H36N2O5S/c1-19(2,3)26-18(22)20-12-10-17(11-13-20)21(14-15-25-27(4,23)24)16-8-6-5-7-9-16/h16-17H,5-15H2,1-4H3
InChIKeyQVEDUNUHOKFALN-UHFFFAOYSA-N
MW404.57 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate (PubChem CID 86614290) has the molecular formula C19H36N2O5S and a molecular weight of 404.57 g/mol. Its IUPAC name is tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate
PubChem CID86614290
Molecular FormulaC19H36N2O5S
Molecular Weight404.57 g/mol
Exact Mass404.23
IUPAC Nametert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCOS(C)(=O)=O)C2CCCCC2)CC1
InChIInChI=1S/C19H36N2O5S/c1-19(2,3)26-18(22)20-12-10-17(11-13-20)21(14-15-25-27(4,23)24)16-8-6-5-7-9-16/h16-17H,5-15H2,1-4H3
InChIKeyQVEDUNUHOKFALN-UHFFFAOYSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate (CID 86614290) is tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCOS(C)(=O)=O)C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate?
The InChIKey is QVEDUNUHOKFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5S/c1-19(2,3)26-18(22)20-12-10-17(11-13-20)21(14-15-25-27(4,23)24)16-8-6-5-7-9-16/h16-17H,5-15H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate has a molecular weight of 404.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclohexyl(2-methylsulfonyloxyethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86614290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).