tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate

C13H22O2 — CID 14563515

IUPACtert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O2/c1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4/h8-11H,5-7H2,1-4H3
InChIKeySAWDCOXDXAERLL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 14563515) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID14563515
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O2/c1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4/h8-11H,5-7H2,1-4H3
InChIKeySAWDCOXDXAERLL-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-norbornanecarboxylate
CID 261531
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12481515
Methyl 2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 524298
Methyl 6-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 12268689
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
2-Bornanecarboxylic acid
CID 565594
(1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl)acetic acid
CID 20327362
Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
Methyl 5-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 13023914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 14563515) is tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1CC2CC1CC2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SAWDCOXDXAERLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4/h8-11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 14563515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).