3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid

C29H27Cl2N3O4 — CID 134284707

About 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid

3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid (PubChem CID 134284707) has the molecular formula C29H27Cl2N3O4 and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid
• PubChem CID: 134284707
• Molecular Formula: C29H27Cl2N3O4
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.14
• IUPAC Name: 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid
• SMILES: N#Cc1cc(CCC(=O)O)ccc1N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
• InChI: InChI=1S/C29H27Cl2N3O4/c30-22-2-1-3-23(31)27(22)28-21(29(38-33-28)17-6-7-17)15-37-25-12-20-11-19(25)14-34(20)24-8-4-16(5-9-26(35)36)10-18(24)13-32/h1-4,8,10,17,19-20,25H,5-7,9,11-12,14-15H2,(H,35,36)/t19-,20-,25+/m0/s1
• InChIKey: GIMZJJQTKTVJET-ZYLNGJIFSA-N
• XLogP: 6.60
• TPSA: 99.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid (CID 134284707) is 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid is N#Cc1cc(CCC(=O)O)ccc1N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.

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

The InChIKey is GIMZJJQTKTVJET-ZYLNGJIFSA-N. The full InChI is InChI=1S/C29H27Cl2N3O4/c30-22-2-1-3-23(31)27(22)28-21(29(38-33-28)17-6-7-17)15-37-25-12-20-11-19(25)14-34(20)24-8-4-16(5-9-26(35)36)10-18(24)13-32/h1-4,8,10,17,19-20,25H,5-7,9,11-12,14-15H2,(H,35,36)/t19-,20-,25+/m0/s1.

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

3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid has a molecular weight of 552.46 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 134284707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).