methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate

C31H34Cl2N4O4 — CID 142313036

About methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate

methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate (PubChem CID 142313036) has the molecular formula C31H34Cl2N4O4 and a molecular weight of 597.54 g/mol. Its IUPAC name is methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate
• PubChem CID: 142313036
• Molecular Formula: C31H34Cl2N4O4
• Molecular Weight: 597.54 g/mol
• Exact Mass: 596.20
• IUPAC Name: methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate
• SMILES: C=Nc1cc(C(=O)OC)ccc1N(C)CN1CC2CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]2C1
• InChI: InChI=1S/C31H34Cl2N4O4/c1-34-26-13-19(31(38)39-3)9-10-27(26)36(2)17-37-14-20-11-22(12-21(20)15-37)40-16-23-29(35-41-30(23)18-7-8-18)28-24(32)5-4-6-25(28)33/h4-6,9-10,13,18,20-22H,1,7-8,11-12,14-17H2,2-3H3/t20-,21?,22?/m0/s1
• InChIKey: HEVZNXSYXZPJDW-HWELCPFYSA-N
• XLogP: 6.97
• TPSA: 80.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate?

The IUPAC name of methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate (CID 142313036) is methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate.

What is the SMILES notation for methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate?

The canonical SMILES for methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate is C=Nc1cc(C(=O)OC)ccc1N(C)CN1CC2CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]2C1.

What is the InChIKey of methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate?

The InChIKey is HEVZNXSYXZPJDW-HWELCPFYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O4/c1-34-26-13-19(31(38)39-3)9-10-27(26)36(2)17-37-14-20-11-22(12-21(20)15-37)40-16-23-29(35-41-30(23)18-7-8-18)28-24(32)5-4-6-25(28)33/h4-6,9-10,13,18,20-22H,1,7-8,11-12,14-17H2,2-3H3/t20-,21?,22?/m0/s1.

What are the key properties of methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate?

methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate has a molecular weight of 597.54 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl-methylamino]-3-(methylideneamino)benzoate is sourced from PubChem (CID 142313036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).