(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C24H25N3O6 — CID 58977645

About (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58977645) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58977645
• Molecular Formula: C24H25N3O6
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.17
• IUPAC Name: (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCOC(=O)N1C[C@@H](Cc2ccc(OCc3noc(-c4ccccc4)n3)cc2)[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H25N3O6/c1-2-31-24(30)27-13-18(20(14-27)23(28)29)12-16-8-10-19(11-9-16)32-15-21-25-22(33-26-21)17-6-4-3-5-7-17/h3-11,18,20H,2,12-15H2,1H3,(H,28,29)/t18-,20-/m1/s1
• InChIKey: HBLBNSHMSHTEFU-UYAOXDASSA-N
• XLogP: 3.65
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58977645) is (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is CCOC(=O)N1C[C@@H](Cc2ccc(OCc3noc(-c4ccccc4)n3)cc2)[C@H](C(=O)O)C1.

What is the InChIKey of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is HBLBNSHMSHTEFU-UYAOXDASSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-2-31-24(30)27-13-18(20(14-27)23(28)29)12-16-8-10-19(11-9-16)32-15-21-25-22(33-26-21)17-6-4-3-5-7-17/h3-11,18,20H,2,12-15H2,1H3,(H,28,29)/t18-,20-/m1/s1.

What are the key properties of (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).