methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate

C9H14O2 — CID 11586328

IUPACmethyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C9H14O2/c1-11-9(10)8-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+,8?
InChIKeyMSAQFZVACWBUBX-DHBOJHSNSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds1

About methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate

methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 11586328) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID11586328
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C9H14O2/c1-11-9(10)8-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+,8?
InChIKeyMSAQFZVACWBUBX-DHBOJHSNSA-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

Analyze methyl (1S,6R)-bicyclo[4.1.0]heptane-7-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 (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate (CID 11586328) is methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate is COC(=O)C1[C@H]2CCCC[C@@H]12.
What is the InChIKey of methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is MSAQFZVACWBUBX-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H14O2/c1-11-9(10)8-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+,8?.
What are the key properties of methyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
methyl (1S,6R)-bicyclo[4.1.0]heptane-7-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 (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 11586328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).