tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane

C24H37F3O7 — CID 157108094

IUPACtert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane
SMILESC.C.CC1C(=O)OC(=O)C1C1C(C)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C1C2
InChIInChI=1S/C22H29F3O7.2CH4/c1-9-11-6-12(13(7-11)16(9)17-10(2)18(27)31-19(17)28)14(30-20(29)22(23,24)25)8-15(26)32-21(3,4)5;;/h9-14,16-17H,6-8H2,1-5H3;2*1H4
InChIKeyAGNNCOVPQUZKEA-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane

tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane (PubChem CID 157108094) has the molecular formula C24H37F3O7 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane.

Molecular Properties

Compound Nametert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane
PubChem CID157108094
Molecular FormulaC24H37F3O7
Molecular Weight494.55 g/mol
Exact Mass494.25
IUPAC Nametert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane
SMILESC.C.CC1C(=O)OC(=O)C1C1C(C)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C1C2
InChIInChI=1S/C22H29F3O7.2CH4/c1-9-11-6-12(13(7-11)16(9)17-10(2)18(27)31-19(17)28)14(30-20(29)22(23,24)25)8-15(26)32-21(3,4)5;;/h9-14,16-17H,6-8H2,1-5H3;2*1H4
InChIKeyAGNNCOVPQUZKEA-UHFFFAOYSA-N
XLogP4.71
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1-(2,4-Diethylcyclopentyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608155
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(2,4-Diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608163
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
Diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 21328834
3-Methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 22887509
3-[5-[2-(Ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405453
3-[5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405454
3-Methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 23542951
[2-(5,5-Difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58226026
5,5,6,6-Tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
CID 58568352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane?
The IUPAC name of tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane (CID 157108094) is tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane.
What is the SMILES notation for tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane?
The canonical SMILES for tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane is C.C.CC1C(=O)OC(=O)C1C1C(C)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C1C2.
What is the InChIKey of tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane?
The InChIKey is AGNNCOVPQUZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O7.2CH4/c1-9-11-6-12(13(7-11)16(9)17-10(2)18(27)31-19(17)28)14(30-20(29)22(23,24)25)8-15(26)32-21(3,4)5;;/h9-14,16-17H,6-8H2,1-5H3;2*1H4.
What are the key properties of tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane?
tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane has a molecular weight of 494.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane is sourced from PubChem (CID 157108094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).