tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate

C18H35N3O6S — CID 176878958

IUPACtert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate
SMILESCOCCN1CCC(OC2CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H35N3O6S/c1-18(2,3)27-17(22)19-28(23,24)21-11-7-16(8-12-21)26-15-5-9-20(10-6-15)13-14-25-4/h15-16H,5-14H2,1-4H3,(H,19,22)
InChIKeyLACIBPJBHIJQRW-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.35
Rot. Bonds7

About tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate

tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate (PubChem CID 176878958) has the molecular formula C18H35N3O6S and a molecular weight of 421.56 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate
PubChem CID176878958
Molecular FormulaC18H35N3O6S
Molecular Weight421.56 g/mol
Exact Mass421.22
IUPAC Nametert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate
SMILESCOCCN1CCC(OC2CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H35N3O6S/c1-18(2,3)27-17(22)19-28(23,24)21-11-7-16(8-12-21)26-15-5-9-20(10-6-15)13-14-25-4/h15-16H,5-14H2,1-4H3,(H,19,22)
InChIKeyLACIBPJBHIJQRW-UHFFFAOYSA-N
XLogP1.35
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate (CID 176878958) is tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate is COCCN1CCC(OC2CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate?
The InChIKey is LACIBPJBHIJQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O6S/c1-18(2,3)27-17(22)19-28(23,24)21-11-7-16(8-12-21)26-15-5-9-20(10-6-15)13-14-25-4/h15-16H,5-14H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate?
tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate has a molecular weight of 421.56 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 176878958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).