3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid

C8H10O4 — CID 15579850

IUPAC3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOC(=O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyUJZHYIMESNWEQA-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.41
Rot. Bonds2

About 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid

3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 15579850) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID15579850
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOC(=O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyUJZHYIMESNWEQA-UHFFFAOYSA-N
XLogP0.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid 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 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid (CID 15579850) is 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid is COC(=O)C12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is UJZHYIMESNWEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10).
What are the key properties of 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 15579850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).