methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate

C29H30Cl2N2O4 — CID 175693235

About methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate

methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate (PubChem CID 175693235) has the molecular formula C29H30Cl2N2O4 and a molecular weight of 541.48 g/mol. Its IUPAC name is methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
• PubChem CID: 175693235
• Molecular Formula: C29H30Cl2N2O4
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.16
• IUPAC Name: methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C29H30Cl2N2O4/c1-35-26(34)12-7-17-5-10-20(11-6-17)33-15-19-13-21(33)14-25(19)36-16-22-28(32-37-29(22)18-8-9-18)27-23(30)3-2-4-24(27)31/h2-6,10-11,18-19,21,25H,7-9,12-16H2,1H3/t19-,21-,25-/m0/s1
• InChIKey: JIGFRJUPZKQOJB-OWHZGTRUSA-N
• XLogP: 6.82
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate (CID 175693235) is methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?

The canonical SMILES for methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?

The InChIKey is JIGFRJUPZKQOJB-OWHZGTRUSA-N. The full InChI is InChI=1S/C29H30Cl2N2O4/c1-35-26(34)12-7-17-5-10-20(11-6-17)33-15-19-13-21(33)14-25(19)36-16-22-28(32-37-29(22)18-8-9-18)27-23(30)3-2-4-24(27)31/h2-6,10-11,18-19,21,25H,7-9,12-16H2,1H3/t19-,21-,25-/m0/s1.

What are the key properties of methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?

methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate has a molecular weight of 541.48 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate is sourced from PubChem (CID 175693235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).