(2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H36FN3O4 — CID 165138382

About (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138382) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165138382
• Molecular Formula: C30H36FN3O4
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.27
• IUPAC Name: (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CC2(CC(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CO2)C1
• InChI: InChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)24-14-30(38-16-24)17-33(18-30)20(3)35/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36)/t24?,25-,26+,27+/m1/s1
• InChIKey: JWRKEBZQCYUGGZ-FPOJHQRRSA-N
• XLogP: 3.59
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138382) is (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC2(CC(C(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cc3)CO2)C1.

What is the InChIKey of (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is JWRKEBZQCYUGGZ-FPOJHQRRSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-19(2)21-9-11-23(12-10-21)27(22-7-5-4-6-8-22)32-28(36)26-13-25(31)15-34(26)29(37)24-14-30(38-16-24)17-33(18-30)20(3)35/h4-12,19,24-27H,13-18H2,1-3H3,(H,32,36)/t24?,25-,26+,27+/m1/s1.

What are the key properties of (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-acetyl-5-oxa-2-azaspiro[3.4]octane-7-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).