tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate

C16H28F2N2O2 — CID 171662915

IUPACtert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CCC(F)(F)CC1)C1CCCNC1
InChIInChI=1S/C16H28F2N2O2/c1-15(2,3)22-14(21)20(13-5-4-10-19-11-13)12-6-8-16(17,18)9-7-12/h12-13,19H,4-11H2,1-3H3
InChIKeyDOCWQEGGQFYISY-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate

tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate (PubChem CID 171662915) has the molecular formula C16H28F2N2O2 and a molecular weight of 318.41 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate
PubChem CID171662915
Molecular FormulaC16H28F2N2O2
Molecular Weight318.41 g/mol
Exact Mass318.21
IUPAC Nametert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CCC(F)(F)CC1)C1CCCNC1
InChIInChI=1S/C16H28F2N2O2/c1-15(2,3)22-14(21)20(13-5-4-10-19-11-13)12-6-8-16(17,18)9-7-12/h12-13,19H,4-11H2,1-3H3
InChIKeyDOCWQEGGQFYISY-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate?
The IUPAC name of tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate (CID 171662915) is tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate is CC(C)(C)OC(=O)N(C1CCC(F)(F)CC1)C1CCCNC1.
What is the InChIKey of tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate?
The InChIKey is DOCWQEGGQFYISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2O2/c1-15(2,3)22-14(21)20(13-5-4-10-19-11-13)12-6-8-16(17,18)9-7-12/h12-13,19H,4-11H2,1-3H3.
What are the key properties of tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate?
tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate has a molecular weight of 318.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-difluorocyclohexyl)-N-piperidin-3-ylcarbamate is sourced from PubChem (CID 171662915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).