tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate

C13H23F2NO3 — CID 69284525

IUPACtert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate
SMILESCO[C@@H]1C(F)(F)CCC[C@@]1(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO3/c1-11(2,3)19-10(17)16-12(4)7-6-8-13(14,15)9(12)18-5/h9H,6-8H2,1-5H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyXYQAXGAJTSJJLN-JOYOIKCWSA-N
MW279.33 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate

tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate (PubChem CID 69284525) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate
PubChem CID69284525
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate
SMILESCO[C@@H]1C(F)(F)CCC[C@@]1(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO3/c1-11(2,3)19-10(17)16-12(4)7-6-8-13(14,15)9(12)18-5/h9H,6-8H2,1-5H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyXYQAXGAJTSJJLN-JOYOIKCWSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate (CID 69284525) is tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate is CO[C@@H]1C(F)(F)CCC[C@@]1(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate?
The InChIKey is XYQAXGAJTSJJLN-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-11(2,3)19-10(17)16-12(4)7-6-8-13(14,15)9(12)18-5/h9H,6-8H2,1-5H3,(H,16,17)/t9-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate has a molecular weight of 279.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-3,3-difluoro-2-methoxy-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 69284525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).