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

C16H24BrN5O3 — CID 164780162

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

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164780162) has the molecular formula C16H24BrN5O3 and a molecular weight of 417.32 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 164780162
• Molecular Formula: C16H24BrN5O3
• Molecular Weight: 417.32 g/mol
• Exact Mass: 416.13
• IUPAC Name: tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
• SMILES: [2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(Br)c([N+]#[C-])c2NC)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-8-10(7-11(21)9-24-6)22-14(19-5)12(18-4)13(17)20-22/h10-11,19H,7-9H2,1-3,5-6H3/t10-,11+/m0/s1/i6D3
• InChIKey: UWXZTBTXSFLMJM-KPIWWCPDSA-N
• XLogP: 3.43
• TPSA: 72.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate (CID 164780162) is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate is [2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(Br)c([N+]#[C-])c2NC)CN1C(=O)OC(C)(C)C.

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

The InChIKey is UWXZTBTXSFLMJM-KPIWWCPDSA-N. The full InChI is InChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-8-10(7-11(21)9-24-6)22-14(19-5)12(18-4)13(17)20-22/h10-11,19H,7-9H2,1-3,5-6H3/t10-,11+/m0/s1/i6D3.

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

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 417.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).