methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C11H18O2 — CID 575405

IUPACmethyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C11H18O2/c1-11(2)8-5-4-7(6-8)9(11)10(12)13-3/h7-9H,4-6H2,1-3H3
InChIKeyRIRHRDQSVNKELB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.23
Rot. Bonds1

About methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate

methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 575405) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID575405
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C11H18O2/c1-11(2)8-5-4-7(6-8)9(11)10(12)13-3/h7-9H,4-6H2,1-3H3
InChIKeyRIRHRDQSVNKELB-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 575405) is methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(C2)C1(C)C.
What is the InChIKey of methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RIRHRDQSVNKELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)8-5-4-7(6-8)9(11)10(12)13-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 575405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).