tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate

C18H32F2N2O2 — CID 71159938

IUPACtert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1CN1CCC(F)(F)CC1
InChIInChI=1S/C18H32F2N2O2/c1-17(2,3)24-16(23)21(4)15-8-6-5-7-14(15)13-22-11-9-18(19,20)10-12-22/h14-15H,5-13H2,1-4H3/t14-,15+/m0/s1
InChIKeyLBYXBBVMNSFRDB-LSDHHAIUSA-N
MW346.46 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate (PubChem CID 71159938) has the molecular formula C18H32F2N2O2 and a molecular weight of 346.46 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate
PubChem CID71159938
Molecular FormulaC18H32F2N2O2
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Nametert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1CN1CCC(F)(F)CC1
InChIInChI=1S/C18H32F2N2O2/c1-17(2,3)24-16(23)21(4)15-8-6-5-7-14(15)13-22-11-9-18(19,20)10-12-22/h14-15H,5-13H2,1-4H3/t14-,15+/m0/s1
InChIKeyLBYXBBVMNSFRDB-LSDHHAIUSA-N
XLogP4.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate (CID 71159938) is tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1CN1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is LBYXBBVMNSFRDB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H32F2N2O2/c1-17(2,3)24-16(23)21(4)15-8-6-5-7-14(15)13-22-11-9-18(19,20)10-12-22/h14-15H,5-13H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 346.46 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 71159938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).