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

C25H24ClFN4O6 — CID 68806772

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

ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate (PubChem CID 68806772) has the molecular formula C25H24ClFN4O6 and a molecular weight of 530.94 g/mol. Its IUPAC name is ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
• PubChem CID: 68806772
• Molecular Formula: C25H24ClFN4O6
• Molecular Weight: 530.94 g/mol
• Exact Mass: 530.14
• IUPAC Name: ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
• SMILES: CCOC(=O)c1ncoc1-c1ccc(NC(=O)[C@H]2C[C@@H](OC)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C25H24ClFN4O6/c1-3-36-24(33)21-22(37-13-28-21)14-4-9-19(18(27)10-14)30-23(32)20-11-17(35-2)12-31(20)25(34)29-16-7-5-15(26)6-8-16/h4-10,13,17,20H,3,11-12H2,1-2H3,(H,29,34)(H,30,32)/t17-,20-/m1/s1
• InChIKey: ILIKTNXDUXMWGZ-YLJYHZDGSA-N
• XLogP: 4.57
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.94
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate (CID 68806772) is ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate.

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

The canonical SMILES for ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc(NC(=O)[C@H]2C[C@@H](OC)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.

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

The InChIKey is ILIKTNXDUXMWGZ-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H24ClFN4O6/c1-3-36-24(33)21-22(37-13-28-21)14-4-9-19(18(27)10-14)30-23(32)20-11-17(35-2)12-31(20)25(34)29-16-7-5-15(26)6-8-16/h4-10,13,17,20H,3,11-12H2,1-2H3,(H,29,34)(H,30,32)/t17-,20-/m1/s1.

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

ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 530.94 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 68806772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).