tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate

C21H36O5 — CID 20587150

IUPACtert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C21H36O5/c1-12-13(2)15-9-14(12)10-16(15)17(11-18(22)25-20(3,4)5)24-19(23)26-21(6,7)8/h12-17H,9-11H2,1-8H3
InChIKeyBKMOOLJRAMCFNS-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate (PubChem CID 20587150) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
PubChem CID20587150
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C21H36O5/c1-12-13(2)15-9-14(12)10-16(15)17(11-18(22)25-20(3,4)5)24-19(23)26-21(6,7)8/h12-17H,9-11H2,1-8H3
InChIKeyBKMOOLJRAMCFNS-UHFFFAOYSA-N
XLogP4.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate with MolForge

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Related Compounds

Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[4-[2,3,3,3-Tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826525
[8,8,8-Trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640835
[4-(1-Ethoxyethoxy)-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640854
[5,5,5-Trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentan-2-yl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640855
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
3-(2-Bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate
CID 171599780
methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate
CID 10813461
(1-Ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336204
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate
CID 18336217
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate
CID 18336220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
The IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate (CID 20587150) is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate.
What is the SMILES notation for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
The canonical SMILES for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate is CC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
The InChIKey is BKMOOLJRAMCFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-12-13(2)15-9-14(12)10-16(15)17(11-18(22)25-20(3,4)5)24-19(23)26-21(6,7)8/h12-17H,9-11H2,1-8H3.
What are the key properties of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate has a molecular weight of 368.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate is sourced from PubChem (CID 20587150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).