methyl bicyclo[1.1.1]pentane-1-carboxylate

C7H10O2 — CID 643000

IUPACmethyl bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C1)C2
InChIInChI=1S/C7H10O2/c1-9-6(8)7-2-5(3-7)4-7/h5H,2-4H2,1H3
InChIKeyJLFOFQQASSASLV-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.96
Rot. Bonds1

About methyl bicyclo[1.1.1]pentane-1-carboxylate

methyl bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 643000) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is methyl bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID643000
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Namemethyl bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C1)C2
InChIInChI=1S/C7H10O2/c1-9-6(8)7-2-5(3-7)4-7/h5H,2-4H2,1H3
InChIKeyJLFOFQQASSASLV-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl bicyclo[1.1.1]pentane-1-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 bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl bicyclo[1.1.1]pentane-1-carboxylate (CID 643000) is methyl bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C1)C2.
What is the InChIKey of methyl bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is JLFOFQQASSASLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-9-6(8)7-2-5(3-7)4-7/h5H,2-4H2,1H3.
What are the key properties of methyl bicyclo[1.1.1]pentane-1-carboxylate?
methyl bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 126.16 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 643000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).