methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate

C16H17Cl2NO2 — CID 134983894

IUPACmethyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
SMILESCOC(=O)[C@]12CC(C)=C(C)CN1[C@@H]2c1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2NO2/c1-9-7-16(15(20)21-3)14(19(16)8-10(9)2)13-11(17)5-4-6-12(13)18/h4-6,14H,7-8H2,1-3H3/t14-,16-,19?/m1/s1
InChIKeyRVDIHHLZQDRUSF-YVEJMYDXSA-N
MW326.22 g/mol
LogP4.00
Rot. Bonds2

About methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate

methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate (PubChem CID 134983894) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
PubChem CID134983894
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Namemethyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
SMILESCOC(=O)[C@]12CC(C)=C(C)CN1[C@@H]2c1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2NO2/c1-9-7-16(15(20)21-3)14(19(16)8-10(9)2)13-11(17)5-4-6-12(13)18/h4-6,14H,7-8H2,1-3H3/t14-,16-,19?/m1/s1
InChIKeyRVDIHHLZQDRUSF-YVEJMYDXSA-N
XLogP4.00
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-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 methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The IUPAC name of methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate (CID 134983894) is methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate.
What is the SMILES notation for methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The canonical SMILES for methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate is COC(=O)[C@]12CC(C)=C(C)CN1[C@@H]2c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The InChIKey is RVDIHHLZQDRUSF-YVEJMYDXSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-9-7-16(15(20)21-3)14(19(16)8-10(9)2)13-11(17)5-4-6-12(13)18/h4-6,14H,7-8H2,1-3H3/t14-,16-,19?/m1/s1.
What are the key properties of methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate has a molecular weight of 326.22 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate is sourced from PubChem (CID 134983894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).