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

C15H21BrFN5O2 — CID 164780120

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

tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 164780120) has the molecular formula C15H21BrFN5O2 and a molecular weight of 402.27 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
• PubChem CID: 164780120
• Molecular Formula: C15H21BrFN5O2
• Molecular Weight: 402.27 g/mol
• Exact Mass: 401.09
• IUPAC Name: tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(Br)nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c1NC
• InChI: InChI=1S/C15H21BrFN5O2/c1-15(2,3)24-14(23)21-8-10(6-9(21)7-17)22-13(19-5)11(18-4)12(16)20-22/h9-10,19H,6-8H2,1-3,5H3/t9-,10-/m0/s1
• InChIKey: ZPTQIUNZAJGPRW-UWVGGRQHSA-N
• XLogP: 3.76
• TPSA: 63.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.27
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 164780120) is tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is [C-]#[N+]c1c(Br)nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c1NC.

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

The InChIKey is ZPTQIUNZAJGPRW-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H21BrFN5O2/c1-15(2,3)24-14(23)21-8-10(6-9(21)7-17)22-13(19-5)11(18-4)12(16)20-22/h9-10,19H,6-8H2,1-3,5H3/t9-,10-/m0/s1.

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

tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 402.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).