tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C42H72O6 — CID 91144013

IUPACtert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/3C14H24O2/c3*1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h3*8-12H,6-7H2,1-5H3
InChIKeyQUBIHVXGKPMPEK-UHFFFAOYSA-N
MW673.03 g/mol
LogP9.77
Rot. Bonds3

About tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91144013) has the molecular formula C42H72O6 and a molecular weight of 673.03 g/mol. Its IUPAC name is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91144013
Molecular FormulaC42H72O6
Molecular Weight673.03 g/mol
Exact Mass672.53
IUPAC Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/3C14H24O2/c3*1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h3*8-12H,6-7H2,1-5H3
InChIKeyQUBIHVXGKPMPEK-UHFFFAOYSA-N
XLogP9.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
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
tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58669327
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 158545262
tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498
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
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756263
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90998958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 91144013) is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QUBIHVXGKPMPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H24O2/c3*1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h3*8-12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 673.03 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91144013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).