(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate

C54H62N4O10 — CID 160955010

About (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate

(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate (PubChem CID 160955010) has the molecular formula C54H62N4O10 and a molecular weight of 927.11 g/mol. Its IUPAC name is (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate
• PubChem CID: 160955010
• Molecular Formula: C54H62N4O10
• Molecular Weight: 927.11 g/mol
• Exact Mass: 926.45
• IUPAC Name: (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1.COC(=O)[C@H]1CNC[C@H]1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C28H32N2O6.C26H30N2O4/c1-3-34-28(33)30-17-22(24(18-30)27(31)32)12-9-20-10-13-23(14-11-20)35-16-15-25-19(2)36-26(29-25)21-7-5-4-6-8-21;1-18-24(28-25(32-18)20-6-4-3-5-7-20)14-15-31-22-12-9-19(10-13-22)8-11-21-16-27-17-23(21)26(29)30-2/h4-8,10-11,13-14,22,24H,3,9,12,15-18H2,1-2H3,(H,31,32);3-7,9-10,12-13,21,23,27H,8,11,14-17H2,1-2H3/t22-,24+;21-,23+/m11/s1
• InChIKey: SWGRYLOMVYGVQM-XABGGAOOSA-N
• XLogP: 9.21
• TPSA: 175.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.11
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate?

The IUPAC name of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate (CID 160955010) is (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate?

The canonical SMILES for (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate is CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1.COC(=O)[C@H]1CNC[C@H]1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate?

The InChIKey is SWGRYLOMVYGVQM-XABGGAOOSA-N. The full InChI is InChI=1S/C28H32N2O6.C26H30N2O4/c1-3-34-28(33)30-17-22(24(18-30)27(31)32)12-9-20-10-13-23(14-11-20)35-16-15-25-19(2)36-26(29-25)21-7-5-4-6-8-21;1-18-24(28-25(32-18)20-6-4-3-5-7-20)14-15-31-22-12-9-19(10-13-22)8-11-21-16-27-17-23(21)26(29)30-2/h4-8,10-11,13-14,22,24H,3,9,12,15-18H2,1-2H3,(H,31,32);3-7,9-10,12-13,21,23,27H,8,11,14-17H2,1-2H3/t22-,24+;21-,23+/m11/s1.

What are the key properties of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate?

(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate has a molecular weight of 927.11 g/mol, XLogP of 9.21, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 160955010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).