3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid

C34H43N5O7 — CID 161207379

About 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid

3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 161207379) has the molecular formula C34H43N5O7 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid
• PubChem CID: 161207379
• Molecular Formula: C34H43N5O7
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.32
• IUPAC Name: 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid
• SMILES: CCCC(N=[N+]=[N-])C(C)=O.CCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(Cc4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
• InChI: InChI=1S/C28H32N2O6.C6H11N3O/c1-3-34-28(33)30-17-22(24(18-30)27(31)32)15-21-9-11-23(12-10-21)35-14-13-25-19(2)36-26(29-25)16-20-7-5-4-6-8-20;1-3-4-6(5(2)10)8-9-7/h4-12,22,24H,3,13-18H2,1-2H3,(H,31,32);6H,3-4H2,1-2H3/t22-,24+;/m1./s1
• InChIKey: UVUBNLSAUGDDAR-UTSIGBCTSA-N
• XLogP: 6.58
• TPSA: 167.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid?

The IUPAC name of 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid (CID 161207379) is 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid is CCCC(N=[N+]=[N-])C(C)=O.CCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(Cc4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1.

What is the InChIKey of 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid?

The InChIKey is UVUBNLSAUGDDAR-UTSIGBCTSA-N. The full InChI is InChI=1S/C28H32N2O6.C6H11N3O/c1-3-34-28(33)30-17-22(24(18-30)27(31)32)15-21-9-11-23(12-10-21)35-14-13-25-19(2)36-26(29-25)16-20-7-5-4-6-8-20;1-3-4-6(5(2)10)8-9-7/h4-12,22,24H,3,13-18H2,1-2H3,(H,31,32);6H,3-4H2,1-2H3/t22-,24+;/m1./s1.

What are the key properties of 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid?

3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 633.75 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azidohexan-2-one;(3R,4S)-4-[[4-[2-(2-benzyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 161207379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).