tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate

C21H32BrN5O5 — CID 164780193

About tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164780193) has the molecular formula C21H32BrN5O5 and a molecular weight of 517.44 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 164780193
• Molecular Formula: C21H32BrN5O5
• Molecular Weight: 517.44 g/mol
• Exact Mass: 516.18
• IUPAC Name: tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
• SMILES: [2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(Br)c([N+]#[C-])c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32BrN5O5/c1-20(2,3)31-18(28)25(8)17-15(23-7)16(22)24-27(17)13-10-14(12-30-9)26(11-13)19(29)32-21(4,5)6/h13-14H,10-12H2,1-6,8-9H3/t13-,14+/m0/s1/i9D3
• InChIKey: RXTWHMLYPJGMJV-RPNFCEBISA-N
• XLogP: 4.76
• TPSA: 90.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate (CID 164780193) is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate is [2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(Br)c([N+]#[C-])c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is RXTWHMLYPJGMJV-RPNFCEBISA-N. The full InChI is InChI=1S/C21H32BrN5O5/c1-20(2,3)31-18(28)25(8)17-15(23-7)16(22)24-27(17)13-10-14(12-30-9)26(11-13)19(29)32-21(4,5)6/h13-14H,10-12H2,1-6,8-9H3/t13-,14+/m0/s1/i9D3.

What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 517.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).