5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid

C23H20ClFN4O6 — CID 68807776

About 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid

5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 68807776) has the molecular formula C23H20ClFN4O6 and a molecular weight of 502.89 g/mol. Its IUPAC name is 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 68807776
• Molecular Formula: C23H20ClFN4O6
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.11
• IUPAC Name: 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid
• SMILES: CO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ocnc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C23H20ClFN4O6/c1-34-15-9-18(29(10-15)23(33)27-14-5-3-13(24)4-6-14)21(30)28-17-7-2-12(8-16(17)25)20-19(22(31)32)26-11-35-20/h2-8,11,15,18H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32)/t15-,18-/m1/s1
• InChIKey: XTCRVHGRTFHROD-CRAIPNDOSA-N
• XLogP: 4.09
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid (CID 68807776) is 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid is CO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ocnc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is XTCRVHGRTFHROD-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H20ClFN4O6/c1-34-15-9-18(29(10-15)23(33)27-14-5-3-13(24)4-6-14)21(30)28-17-7-2-12(8-16(17)25)20-19(22(31)32)26-11-35-20/h2-8,11,15,18H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32)/t15-,18-/m1/s1.

What are the key properties of 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?

5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 502.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 68807776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).