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

C12H18O2 — CID 134689799

IUPACtert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyBZBMBZJUNPMEBD-MGRQHWMJSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

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

tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134689799) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134689799
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nametert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyBZBMBZJUNPMEBD-MGRQHWMJSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4R)-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 tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134689799) is tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1C[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BZBMBZJUNPMEBD-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3/t8-,9-,10?/m1/s1.
What are the key properties of tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134689799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).