tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate

C19H29F5O3 — CID 58779918

IUPACtert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(C)CC1C2CC(CC2C(=O)OC(C)(C)C)C1(F)C(F)C(F)(F)F
InChIInChI=1S/C19H29F5O3/c1-6-26-10(2)7-14-12-8-11(18(14,21)16(20)19(22,23)24)9-13(12)15(25)27-17(3,4)5/h10-14,16H,6-9H2,1-5H3
InChIKeyMGMLRVGNUNEIPK-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58779918) has the molecular formula C19H29F5O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58779918
Molecular FormulaC19H29F5O3
Molecular Weight400.43 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(C)CC1C2CC(CC2C(=O)OC(C)(C)C)C1(F)C(F)C(F)(F)F
InChIInChI=1S/C19H29F5O3/c1-6-26-10(2)7-14-12-8-11(18(14,21)16(20)19(22,23)24)9-13(12)15(25)27-17(3,4)5/h10-14,16H,6-9H2,1-5H3
InChIKeyMGMLRVGNUNEIPK-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58779918) is tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCOC(C)CC1C2CC(CC2C(=O)OC(C)(C)C)C1(F)C(F)C(F)(F)F.
What is the InChIKey of tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MGMLRVGNUNEIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F5O3/c1-6-26-10(2)7-14-12-8-11(18(14,21)16(20)19(22,23)24)9-13(12)15(25)27-17(3,4)5/h10-14,16H,6-9H2,1-5H3.
What are the key properties of tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-ethoxypropyl)-5-fluoro-5-(1,2,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58779918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).