methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate

C11H16O3 — CID 134296446

IUPACmethyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(=O)C(C)C)(C1)C2
InChIInChI=1S/C11H16O3/c1-7(2)8(12)10-4-11(5-10,6-10)9(13)14-3/h7H,4-6H2,1-3H3
InChIKeyBGVSMHPGEBKTBK-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds3

About methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 134296446) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID134296446
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(=O)C(C)C)(C1)C2
InChIInChI=1S/C11H16O3/c1-7(2)8(12)10-4-11(5-10,6-10)9(13)14-3/h7H,4-6H2,1-3H3
InChIKeyBGVSMHPGEBKTBK-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2-methylpropanoyl)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 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 134296446) is methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C(=O)C(C)C)(C1)C2.
What is the InChIKey of methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is BGVSMHPGEBKTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)8(12)10-4-11(5-10,6-10)9(13)14-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 134296446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).