3-[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]-3-fluorophenyl]butanoic acid

C29H29Cl2FN2O4 — CID 139345357

About 3-[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]-3-fluorophenyl]butanoic acid

3-[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]-3-fluorophenyl]butanoic acid (PubChem CID 139345357) has the molecular formula C29H29Cl2FN2O4 and a molecular weight of 559.47 g/mol. Its IUPAC name is 3-[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]-3-fluorophenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[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]-3-fluorophenyl]butanoic acid
• PubChem CID: 139345357
• Molecular Formula: C29H29Cl2FN2O4
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.15
• IUPAC Name: 3-[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]-3-fluorophenyl]butanoic acid
• SMILES: CC(CC(=O)O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1
• InChI: InChI=1S/C29H29Cl2FN2O4/c1-15(9-26(35)36)17-7-8-24(23(32)11-17)34-13-18-10-19(34)12-25(18)37-14-20-28(33-38-29(20)16-5-6-16)27-21(30)3-2-4-22(27)31/h2-4,7-8,11,15-16,18-19,25H,5-6,9-10,12-14H2,1H3,(H,35,36)/t15?,18-,19-,25+/m0/s1
• InChIKey: PQRWUPZZRZQHOT-OYSHIGHVSA-N
• XLogP: 7.43
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[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]-3-fluorophenyl]butanoic acid?

The IUPAC name of 3-[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]-3-fluorophenyl]butanoic acid (CID 139345357) is 3-[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]-3-fluorophenyl]butanoic acid.

What is the SMILES notation for 3-[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]-3-fluorophenyl]butanoic acid?

The canonical SMILES for 3-[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]-3-fluorophenyl]butanoic acid is CC(CC(=O)O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1.

What is the InChIKey of 3-[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]-3-fluorophenyl]butanoic acid?

The InChIKey is PQRWUPZZRZQHOT-OYSHIGHVSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O4/c1-15(9-26(35)36)17-7-8-24(23(32)11-17)34-13-18-10-19(34)12-25(18)37-14-20-28(33-38-29(20)16-5-6-16)27-21(30)3-2-4-22(27)31/h2-4,7-8,11,15-16,18-19,25H,5-6,9-10,12-14H2,1H3,(H,35,36)/t15?,18-,19-,25+/m0/s1.

What are the key properties of 3-[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]-3-fluorophenyl]butanoic acid?

3-[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]-3-fluorophenyl]butanoic acid has a molecular weight of 559.47 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-3-fluorophenyl]butanoic acid is sourced from PubChem (CID 139345357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).