tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate

C13H18O2 — CID 11820306

IUPACtert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O2/c1-13(2,3)15-12(14)11-7-5-9-4-6-10(11)8-9/h4,6-7,9-10H,5,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKPIAWFWNKAALLZ-UWVGGRQHSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate

tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 11820306) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID11820306
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nametert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O2/c1-13(2,3)15-12(14)11-7-5-9-4-6-10(11)8-9/h4,6-7,9-10H,5,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKPIAWFWNKAALLZ-UWVGGRQHSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-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

Related Compounds

ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
CID 100946823
ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate
CID 159874009
tert-butyl 5-(hydroxymethyl)cyclopentene-1-carboxylate
CID 10943457
1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone
CID 93498716
tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170131029
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 158451480
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
tert-butyl 2-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)thiophene-3-carboxylate
CID 91515367
8-O-tert-butyl 2-O-methyl bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 154455551
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
CID 10378071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 11820306) is tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate is CC(C)(C)OC(=O)C1=CC[C@@H]2C=C[C@H]1C2.
What is the InChIKey of tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is KPIAWFWNKAALLZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)15-12(14)11-7-5-9-4-6-10(11)8-9/h4,6-7,9-10H,5,8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 11820306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).