tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate

C12H20F3NO3 — CID 129413231

IUPACtert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-8-4-7(12(13,14)15)5-9(17)6-8/h7-9,17H,4-6H2,1-3H3,(H,16,18)/t7-,8+,9-/m0/s1
InChIKeyYYSJBOQPZMCLHJ-YIZRAAEISA-N
MW283.29 g/mol
LogP2.60
Rot. Bonds1

About tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate (PubChem CID 129413231) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate
PubChem CID129413231
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-8-4-7(12(13,14)15)5-9(17)6-8/h7-9,17H,4-6H2,1-3H3,(H,16,18)/t7-,8+,9-/m0/s1
InChIKeyYYSJBOQPZMCLHJ-YIZRAAEISA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 99646092
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]cyclopropyl]carbamate
CID 107238283
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(3S,7S)-5-hydroxy-7-methylazepan-3-yl]carbamate
CID 155190179
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate (CID 129413231) is tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate?
The InChIKey is YYSJBOQPZMCLHJ-YIZRAAEISA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-8-4-7(12(13,14)15)5-9(17)6-8/h7-9,17H,4-6H2,1-3H3,(H,16,18)/t7-,8+,9-/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate has a molecular weight of 283.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate is sourced from PubChem (CID 129413231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).