benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate

C22H21Cl2NO3 — CID 53483541

IUPACbenzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC[C@]12CN(C(=O)OCc3ccccc3)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H21Cl2NO3/c1-27-15-21-13-22(21,17-7-8-18(23)19(24)11-17)9-10-25(14-21)20(26)28-12-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3/t21-,22-/m0/s1
InChIKeyWPBHYXDVPROUAU-VXKWHMMOSA-N
MW418.32 g/mol
LogP5.43
Rot. Bonds5

About benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate

benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 53483541) has the molecular formula C22H21Cl2NO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID53483541
Molecular FormulaC22H21Cl2NO3
Molecular Weight418.32 g/mol
Exact Mass417.09
IUPAC Namebenzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC[C@]12CN(C(=O)OCc3ccccc3)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H21Cl2NO3/c1-27-15-21-13-22(21,17-7-8-18(23)19(24)11-17)9-10-25(14-21)20(26)28-12-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3/t21-,22-/m0/s1
InChIKeyWPBHYXDVPROUAU-VXKWHMMOSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-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 benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 53483541) is benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate is COC[C@]12CN(C(=O)OCc3ccccc3)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is WPBHYXDVPROUAU-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H21Cl2NO3/c1-27-15-21-13-22(21,17-7-8-18(23)19(24)11-17)9-10-25(14-21)20(26)28-12-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3/t21-,22-/m0/s1.
What are the key properties of benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 418.32 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 53483541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).