methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C9H12O3 — CID 14169161

IUPACmethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)C1CC2CC1C1OC21
InChIInChI=1S/C9H12O3/c1-11-9(10)6-3-4-2-5(6)8-7(4)12-8/h4-8H,2-3H2,1H3
InChIKeyIIQHJFLEIHBNPC-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.58
Rot. Bonds1

About methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 14169161) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID14169161
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)C1CC2CC1C1OC21
InChIInChI=1S/C9H12O3/c1-11-9(10)6-3-4-2-5(6)8-7(4)12-8/h4-8H,2-3H2,1H3
InChIKeyIIQHJFLEIHBNPC-UHFFFAOYSA-N
XLogP0.58
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 14169161) is methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is COC(=O)C1CC2CC1C1OC21.
What is the InChIKey of methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is IIQHJFLEIHBNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9(10)6-3-4-2-5(6)8-7(4)12-8/h4-8H,2-3H2,1H3.
What are the key properties of methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 14169161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).