methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C19H23ClN2O3 — CID 42628155

IUPACmethyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(Cl)c1)C2
InChIInChI=1S/C19H23ClN2O3/c1-3-9-21-19(24)22-14-7-8-16(22)17(18(23)25-2)15(11-14)12-5-4-6-13(20)10-12/h4-6,10,14,16H,3,7-9,11H2,1-2H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyRZDGFYZCJGXIBB-GOEBONIOSA-N
MW362.86 g/mol
LogP3.62
Rot. Bonds4

About methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 42628155) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID42628155
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Namemethyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(Cl)c1)C2
InChIInChI=1S/C19H23ClN2O3/c1-3-9-21-19(24)22-14-7-8-16(22)17(18(23)25-2)15(11-14)12-5-4-6-13(20)10-12/h4-6,10,14,16H,3,7-9,11H2,1-2H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyRZDGFYZCJGXIBB-GOEBONIOSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-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 methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 42628155) is methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(Cl)c1)C2.
What is the InChIKey of methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is RZDGFYZCJGXIBB-GOEBONIOSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-3-9-21-19(24)22-14-7-8-16(22)17(18(23)25-2)15(11-14)12-5-4-6-13(20)10-12/h4-6,10,14,16H,3,7-9,11H2,1-2H3,(H,21,24)/t14-,16+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 42628155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).