methyl bicyclo[4.1.0]heptane-3-carboxylate

C9H14O2 — CID 58672004

IUPACmethyl bicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1CCC2CC2C1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-3-2-6-4-8(6)5-7/h6-8H,2-5H2,1H3
InChIKeyJVULLTWHNXNGSK-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds1

About methyl bicyclo[4.1.0]heptane-3-carboxylate

methyl bicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58672004) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl bicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58672004
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl bicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1CCC2CC2C1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-3-2-6-4-8(6)5-7/h6-8H,2-5H2,1H3
InChIKeyJVULLTWHNXNGSK-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl bicyclo[4.1.0]heptane-3-carboxylate (CID 58672004) is methyl bicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl bicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl bicyclo[4.1.0]heptane-3-carboxylate is COC(=O)C1CCC2CC2C1.
What is the InChIKey of methyl bicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JVULLTWHNXNGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-11-9(10)7-3-2-6-4-8(6)5-7/h6-8H,2-5H2,1H3.
What are the key properties of methyl bicyclo[4.1.0]heptane-3-carboxylate?
methyl bicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 154.21 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58672004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).