tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid

C11H19F2NO3 — CID 67122932

IUPACtert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC(F)(F)C1O
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)14(9(16)17)7-5-4-6-11(12,13)8(7)15/h7-8,15H,4-6H2,1-3H3,(H,16,17)/t7-,8?/m1/s1
InChIKeyVCECKXYDSCGBOC-GVHYBUMESA-N
MW251.27 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid

tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid (PubChem CID 67122932) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
PubChem CID67122932
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC(F)(F)C1O
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)14(9(16)17)7-5-4-6-11(12,13)8(7)15/h7-8,15H,4-6H2,1-3H3,(H,16,17)/t7-,8?/m1/s1
InChIKeyVCECKXYDSCGBOC-GVHYBUMESA-N
XLogP2.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

rac-tert-butyl N-[(1R,2R)-2-hydroxycyclohexyl]-N-methylcarbamate
CID 58421520
Tert-butyl ((1S,2S)-2-hydroxycyclohexyl)(methyl)carbamate
CID 97308036
2,2,2-trifluoro-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 21846889
2,2,2-trifluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methylacetamide
CID 53643997
tert-butyl-[(1R,2S,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid
CID 67035009
tert-butyl-[(1S,2S,4R)-2-fluoro-4-hydroxycyclohexyl]carbamic acid
CID 67035631
tert-butyl-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
CID 67122971
Tert-butyl-(2-fluoro-4-hydroxycyclohexyl)carbamic acid
CID 67954959
Tert-butyl-[1-(1-fluorocyclohexyl)-1-hydroxypropan-2-yl]carbamic acid
CID 68002177
Tert-butyl-[4-(2,2,2-trifluoroethoxy)cyclohexyl]carbamic acid
CID 68488325
(4,4-Difluorocyclohexyl)-(1-hydroxypropan-2-yl)carbamic acid
CID 69262805
tert-butyl N-(4,4-difluorocyclohexyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 69262984

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid (CID 67122932) is tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCCC(F)(F)C1O.
What is the InChIKey of tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
The InChIKey is VCECKXYDSCGBOC-GVHYBUMESA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,3)14(9(16)17)7-5-4-6-11(12,13)8(7)15/h7-8,15H,4-6H2,1-3H3,(H,16,17)/t7-,8?/m1/s1.
What are the key properties of tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid has a molecular weight of 251.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid is sourced from PubChem (CID 67122932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).