ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate

C28H36N4O6 — CID 140858263

About ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate (PubChem CID 140858263) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate
• PubChem CID: 140858263
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2cccnc2N(C)C)N1C(=O)C1CCc2ccccc2O1
• InChI: InChI=1S/C28H36N4O6/c1-7-37-27(34)24-21(28(2,3)4)23(32(35)36)22(18-12-10-16-29-25(18)30(5)6)31(24)26(33)20-15-14-17-11-8-9-13-19(17)38-20/h8-13,16,20-24H,7,14-15H2,1-6H3/t20?,21-,22-,23-,24-/m0/s1
• InChIKey: WUUSABXVINGEEE-RJBWIWMOSA-N
• XLogP: 3.66
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
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 ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate (CID 140858263) is ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2cccnc2N(C)C)N1C(=O)C1CCc2ccccc2O1.

What is the InChIKey of ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate?

The InChIKey is WUUSABXVINGEEE-RJBWIWMOSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-7-37-27(34)24-21(28(2,3)4)23(32(35)36)22(18-12-10-16-29-25(18)30(5)6)31(24)26(33)20-15-14-17-11-8-9-13-19(17)38-20/h8-13,16,20-24H,7,14-15H2,1-6H3/t20?,21-,22-,23-,24-/m0/s1.

What are the key properties of ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate?

ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate is sourced from PubChem (CID 140858263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).