tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate

C11H19F2NO3 — CID 70916927

IUPACtert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(F)(F)[C@H]1O
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-5-4-6-11(12,13)8(7)15/h7-8,15H,4-6H2,1-3H3,(H,14,16)/t7?,8-/m0/s1
InChIKeyWGGHBJFYNGGDHJ-MQWKRIRWSA-N
MW251.27 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate

tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate (PubChem CID 70916927) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
PubChem CID70916927
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(F)(F)[C@H]1O
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-5-4-6-11(12,13)8(7)15/h7-8,15H,4-6H2,1-3H3,(H,14,16)/t7?,8-/m0/s1
InChIKeyWGGHBJFYNGGDHJ-MQWKRIRWSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate (CID 70916927) is tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(F)(F)[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
The InChIKey is WGGHBJFYNGGDHJ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-5-4-6-11(12,13)8(7)15/h7-8,15H,4-6H2,1-3H3,(H,14,16)/t7?,8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate?
tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate has a molecular weight of 251.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 70916927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).