ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H14O2 — CID 12548501

IUPACethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyFCCGTJAGEHZPBF-YIZRAAEISA-N
MW166.22 g/mol
LogP1.76
Rot. Bonds2

About ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12548501) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12548501
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyFCCGTJAGEHZPBF-YIZRAAEISA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12548501) is ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FCCGTJAGEHZPBF-YIZRAAEISA-N. The full InChI is InChI=1S/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12548501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).