tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate

C19H31F3O4 — CID 70809047

IUPACtert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC(C)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H31F3O4/c1-11(2)24-15-9-12-7-13(15)8-14(12)10-18(6,19(20,21)22)26-16(23)25-17(3,4)5/h11-15H,7-10H2,1-6H3
InChIKeyHZKVPRVDZOXHFN-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate

tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (PubChem CID 70809047) has the molecular formula C19H31F3O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
PubChem CID70809047
Molecular FormulaC19H31F3O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Nametert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC(C)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H31F3O4/c1-11(2)24-15-9-12-7-13(15)8-14(12)10-18(6,19(20,21)22)26-16(23)25-17(3,4)5/h11-15H,7-10H2,1-6H3
InChIKeyHZKVPRVDZOXHFN-UHFFFAOYSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20873007
[3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22976693
5-Butan-2-yloxy-2,3-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 57806675
[5,6-Bis[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
CID 57806705
Tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate
CID 58021691
[5-[3,3,3-Trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
CID 58030929
[5-[3,3,3-Trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58030933
[5-[1,1,1-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58030948
[5-[1,1,1-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
CID 58030952
[5-[3,3,3-Trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58030954
[5-[1,1,1-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58030958
2-[[2-Ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl]-6-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]bicyclo[2.2.1]heptane
CID 58205890

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (CID 70809047) is tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate is CC(C)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The InChIKey is HZKVPRVDZOXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O4/c1-11(2)24-15-9-12-7-13(15)8-14(12)10-18(6,19(20,21)22)26-16(23)25-17(3,4)5/h11-15H,7-10H2,1-6H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate has a molecular weight of 380.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate is sourced from PubChem (CID 70809047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).