tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate

C19H28O4 — CID 58669327

IUPACtert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)CC(=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C19H28O4/c1-9-11-6-12(13(7-11)18(22)23-19(3,4)5)16(9)17-10(2)14(20)8-15(17)21/h9-13,16-17H,6-8H2,1-5H3
InChIKeyGSBASGHITITQKU-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58669327) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58669327
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nametert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)CC(=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C19H28O4/c1-9-11-6-12(13(7-11)18(22)23-19(3,4)5)16(9)17-10(2)14(20)8-15(17)21/h9-13,16-17H,6-8H2,1-5H3
InChIKeyGSBASGHITITQKU-UHFFFAOYSA-N
XLogP3.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
5-[6-(hydroxymethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 58763824
tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane
CID 159795466
tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one
CID 159988507
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 21354955
methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 158545262
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58669327) is tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)CC(=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2.
What is the InChIKey of tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GSBASGHITITQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-9-11-6-12(13(7-11)18(22)23-19(3,4)5)16(9)17-10(2)14(20)8-15(17)21/h9-13,16-17H,6-8H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58669327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).