tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate

C31H45FN4O5 — CID 154432321

About tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 154432321) has the molecular formula C31H45FN4O5 and a molecular weight of 572.72 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 154432321
• Molecular Formula: C31H45FN4O5
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.34
• IUPAC Name: tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NCCOCCc2cccc(F)c2)nc(NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C31H45FN4O5/c1-21-15-25(34-27(16-21)35-28(37)40-30(2,3)4)18-23-19-36(29(38)41-31(5,6)7)20-26(23)33-12-14-39-13-11-22-9-8-10-24(32)17-22/h8-10,15-17,23,26,33H,11-14,18-20H2,1-7H3,(H,34,35,37)/t23-,26+/m1/s1
• InChIKey: XYFGALQWGRDEQJ-BVAGGSTKSA-N
• XLogP: 5.50
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (CID 154432321) is tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate is Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NCCOCCc2cccc(F)c2)nc(NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is XYFGALQWGRDEQJ-BVAGGSTKSA-N. The full InChI is InChI=1S/C31H45FN4O5/c1-21-15-25(34-27(16-21)35-28(37)40-30(2,3)4)18-23-19-36(29(38)41-31(5,6)7)20-26(23)33-12-14-39-13-11-22-9-8-10-24(32)17-22/h8-10,15-17,23,26,33H,11-14,18-20H2,1-7H3,(H,34,35,37)/t23-,26+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 572.72 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154432321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).