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

C27H25Cl2N3O5 — CID 139345194

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

3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid (PubChem CID 139345194) has the molecular formula C27H25Cl2N3O5 and a molecular weight of 542.42 g/mol. Its IUPAC name is 3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid
• PubChem CID: 139345194
• Molecular Formula: C27H25Cl2N3O5
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.12
• IUPAC Name: 3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
• InChI: InChI=1S/C27H25Cl2N3O5/c28-20-2-1-3-21(29)24(20)25-19(26(37-31-25)14-4-5-14)13-36-22-11-17-10-18(22)27(35)32(17)16-8-6-15(30-12-16)7-9-23(33)34/h1-3,6,8,12,14,17-18,22H,4-5,7,9-11,13H2,(H,33,34)/t17-,18+,22+/m0/s1
• InChIKey: OVWZTCKNYVVUPK-NJNPRVFISA-N
• XLogP: 5.65
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid (CID 139345194) is 3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid.

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

The canonical SMILES for 3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid is O=C(O)CCc1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1.

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

The InChIKey is OVWZTCKNYVVUPK-NJNPRVFISA-N. The full InChI is InChI=1S/C27H25Cl2N3O5/c28-20-2-1-3-21(29)24(20)25-19(26(37-31-25)14-4-5-14)13-36-22-11-17-10-18(22)27(35)32(17)16-8-6-15(30-12-16)7-9-23(33)34/h1-3,6,8,12,14,17-18,22H,4-5,7,9-11,13H2,(H,33,34)/t17-,18+,22+/m0/s1.

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

3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid has a molecular weight of 542.42 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 139345194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).