tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate

C26H41N3O7 — CID 123634386

About tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 123634386) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 123634386
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
• SMILES: Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H41N3O7/c1-16-11-18(13-17-14-28(15-19(17)30)21(31)34-24(2,3)4)27-20(12-16)29(22(32)35-25(5,6)7)23(33)36-26(8,9)10/h11-12,17,19,30H,13-15H2,1-10H3/t17-,19-/m0/s1
• InChIKey: ROGZMCFIEJQVKX-HKUYNNGSSA-N
• XLogP: 4.84
• TPSA: 118.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 123634386) is tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate is Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?

The InChIKey is ROGZMCFIEJQVKX-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-16-11-18(13-17-14-28(15-19(17)30)21(31)34-24(2,3)4)27-20(12-16)29(22(32)35-25(5,6)7)23(33)36-26(8,9)10/h11-12,17,19,30H,13-15H2,1-10H3/t17-,19-/m0/s1.

What are the key properties of tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?

tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 123634386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).