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

C12H15NO2 — CID 101444932

IUPACpropan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](C#N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H15NO2/c1-7(2)15-12(14)11-9-4-3-8(5-9)10(11)6-13/h3-4,7-11H,5H2,1-2H3/t8-,9+,10+,11-/m0/s1
InChIKeyBRDVMMIKNQXWTG-ZDCRXTMVSA-N
MW205.26 g/mol
LogP1.90
Rot. Bonds2

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

propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101444932) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101444932
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namepropan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](C#N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H15NO2/c1-7(2)15-12(14)11-9-4-3-8(5-9)10(11)6-13/h3-4,7-11H,5H2,1-2H3/t8-,9+,10+,11-/m0/s1
InChIKeyBRDVMMIKNQXWTG-ZDCRXTMVSA-N
XLogP1.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[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

Related Compounds

propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10891965
benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102408258
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 99947138
7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 46779159
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
3-propan-2-yloxycarbonylcyclopropane-1,2-dicarboxylic acid
CID 175588676
bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101444932) is propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)OC(=O)[C@@H]1[C@H](C#N)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BRDVMMIKNQXWTG-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H15NO2/c1-7(2)15-12(14)11-9-4-3-8(5-9)10(11)6-13/h3-4,7-11H,5H2,1-2H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101444932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).