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

C11H16O2 — CID 101197380

IUPACethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H16O2/c1-3-13-11(12)10-7(2)8-4-5-9(10)6-8/h4-5,7-10H,3,6H2,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKeyCVCQFCVMUMOBBJ-QCLAVDOMSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds2

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

ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101197380) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101197380
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H16O2/c1-3-13-11(12)10-7(2)8-4-5-9(10)6-8/h4-5,7-10H,3,6H2,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKeyCVCQFCVMUMOBBJ-QCLAVDOMSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.01
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 (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101197380) is ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CVCQFCVMUMOBBJ-QCLAVDOMSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-13-11(12)10-7(2)8-4-5-9(10)6-8/h4-5,7-10H,3,6H2,1-2H3/t7-,8+,9-,10+/m0/s1.
What are the key properties of ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101197380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).