tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane

C14H26O2 — CID 91480700

IUPACtert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20O2.C2H6/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-2/h8-10H,4-7H2,1-3H3;1-2H3
InChIKeyKKOFWVAYPKHBAS-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane

tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane (PubChem CID 91480700) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
PubChem CID91480700
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20O2.C2H6/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-2/h8-10H,4-7H2,1-3H3;1-2H3
InChIKeyKKOFWVAYPKHBAS-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
N-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxamide
CID 82726517
6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate
CID 160848537
tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 58855747
tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate
CID 70333354
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445699
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 129175526
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 129190166
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429

Frequently Asked Questions

What is the IUPAC name of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane?
The IUPAC name of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane (CID 91480700) is tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane?
The canonical SMILES for tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane is CC.CC(C)(C)OC(=O)C1CC2CCC1C2.
What is the InChIKey of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane?
The InChIKey is KKOFWVAYPKHBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C2H6/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-2/h8-10H,4-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane?
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane has a molecular weight of 226.36 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane is sourced from PubChem (CID 91480700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).