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

C25H41N3O6 — CID 70847522

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

tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 70847522) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 70847522
• Molecular Formula: C25H41N3O6
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.30
• IUPAC Name: tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-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]2OCCCCO)nc(NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H41N3O6/c1-17-12-19(26-21(13-17)27-22(30)33-24(2,3)4)14-18-15-28(23(31)34-25(5,6)7)16-20(18)32-11-9-8-10-29/h12-13,18,20,29H,8-11,14-16H2,1-7H3,(H,26,27,30)/t18-,20+/m1/s1
• InChIKey: QGAVKUWBCSWPTI-QUCCMNQESA-N
• XLogP: 4.30
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.30
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-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (CID 70847522) is tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-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]2OCCCCO)nc(NC(=O)OC(C)(C)C)c1.

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

The InChIKey is QGAVKUWBCSWPTI-QUCCMNQESA-N. The full InChI is InChI=1S/C25H41N3O6/c1-17-12-19(26-21(13-17)27-22(30)33-24(2,3)4)14-18-15-28(23(31)34-25(5,6)7)16-20(18)32-11-9-8-10-29/h12-13,18,20,29H,8-11,14-16H2,1-7H3,(H,26,27,30)/t18-,20+/m1/s1.

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

tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 4.30, 8 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-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70847522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).