benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate

C28H29N3O8S — CID 23566991

About benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate

benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate (PubChem CID 23566991) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate.

Molecular Properties

• Compound Name: benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate
• PubChem CID: 23566991
• Molecular Formula: C28H29N3O8S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.17
• IUPAC Name: benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate
• SMILES: O=C(OCc1ccccc1)C(CCOc1ccc([N+](=O)[O-])cc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H29N3O8S/c32-27(26-12-7-18-30(26)40(36,37)24-10-5-2-6-11-24)29-25(28(33)39-20-21-8-3-1-4-9-21)17-19-38-23-15-13-22(14-16-23)31(34)35/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,29,32)
• InChIKey: IPUYCMIPODKXKL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate?

The IUPAC name of benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate (CID 23566991) is benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate.

What is the SMILES notation for benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate?

The canonical SMILES for benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate is O=C(OCc1ccccc1)C(CCOc1ccc([N+](=O)[O-])cc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1.

What is the InChIKey of benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate?

The InChIKey is IPUYCMIPODKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O8S/c32-27(26-12-7-18-30(26)40(36,37)24-10-5-2-6-11-24)29-25(28(33)39-20-21-8-3-1-4-9-21)17-19-38-23-15-13-22(14-16-23)31(34)35/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,29,32).

What are the key properties of benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate?

benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate has a molecular weight of 567.62 g/mol, XLogP of 3.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate is sourced from PubChem (CID 23566991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).