ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H20O2 — CID 131866362

IUPACethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(C)C)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H20O2/c1-4-15-13(14)12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-12H,4,7H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyHJEFAEQTNTXLHL-IRCOFANPSA-N
MW208.30 g/mol
LogP2.64
Rot. Bonds3

About ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 131866362) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID131866362
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(C)C)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H20O2/c1-4-15-13(14)12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-12H,4,7H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyHJEFAEQTNTXLHL-IRCOFANPSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[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 ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 131866362) is ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1[C@H](C(C)C)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HJEFAEQTNTXLHL-IRCOFANPSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-15-13(14)12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-12H,4,7H2,1-3H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 131866362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).