tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate

C18H30O5 — CID 20587148

IUPACtert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate
SMILESCOC(=O)OC(CC(=O)OC(C)(C)C)C1CC2CC1C(C)C2C
InChIInChI=1S/C18H30O5/c1-10-11(2)13-7-12(10)8-14(13)15(22-17(20)21-6)9-16(19)23-18(3,4)5/h10-15H,7-9H2,1-6H3
InChIKeyNTPDRONNYNKERY-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate (PubChem CID 20587148) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate
PubChem CID20587148
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate
SMILESCOC(=O)OC(CC(=O)OC(C)(C)C)C1CC2CC1C(C)C2C
InChIInChI=1S/C18H30O5/c1-10-11(2)13-7-12(10)8-14(13)15(22-17(20)21-6)9-16(19)23-18(3,4)5/h10-15H,7-9H2,1-6H3
InChIKeyNTPDRONNYNKERY-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate 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-Ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 58621770
[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
CID 89667508
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate
CID 140669892
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate
CID 140669901
3-(2-Bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate
CID 171599780
dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 134922308
Tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 162548332
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
Dipropan-2-yl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 14563509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate?
The IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate (CID 20587148) is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate.
What is the SMILES notation for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate?
The canonical SMILES for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate is COC(=O)OC(CC(=O)OC(C)(C)C)C1CC2CC1C(C)C2C.
What is the InChIKey of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate?
The InChIKey is NTPDRONNYNKERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-10-11(2)13-7-12(10)8-14(13)15(22-17(20)21-6)9-16(19)23-18(3,4)5/h10-15H,7-9H2,1-6H3.
What are the key properties of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate?
tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate has a molecular weight of 326.43 g/mol, XLogP of 3.80, 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-methoxycarbonyloxypropanoate is sourced from PubChem (CID 20587148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).