methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14O3 — CID 11095496

IUPACmethyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]([C@H]2CO2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H14O3/c1-13-11(12)10-7-3-2-6(4-7)9(10)8-5-14-8/h2-3,6-10H,4-5H2,1H3/t6-,7+,8+,9+,10+/m0/s1
InChIKeyPACKMMJZLDAPIG-VAPHQMJDSA-N
MW194.23 g/mol
LogP1.00
Rot. Bonds2

About methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11095496) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11095496
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]([C@H]2CO2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H14O3/c1-13-11(12)10-7-3-2-6(4-7)9(10)8-5-14-8/h2-3,6-10H,4-5H2,1H3/t6-,7+,8+,9+,10+/m0/s1
InChIKeyPACKMMJZLDAPIG-VAPHQMJDSA-N
XLogP1.00
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-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,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11095496) is methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@H]1[C@@H]([C@H]2CO2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PACKMMJZLDAPIG-VAPHQMJDSA-N. The full InChI is InChI=1S/C11H14O3/c1-13-11(12)10-7-3-2-6(4-7)9(10)8-5-14-8/h2-3,6-10H,4-5H2,1H3/t6-,7+,8+,9+,10+/m0/s1.
What are the key properties of methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11095496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).