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

C21H30BrF2N5O5 — CID 164780128

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

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164780128) has the molecular formula C21H30BrF2N5O5 and a molecular weight of 550.40 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-(difluoromethoxymethyl)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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 164780128
• Molecular Formula: C21H30BrF2N5O5
• Molecular Weight: 550.40 g/mol
• Exact Mass: 549.14
• IUPAC Name: tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(Br)nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30BrF2N5O5/c1-20(2,3)33-18(30)27(8)16-14(25-7)15(22)26-29(16)12-9-13(11-32-17(23)24)28(10-12)19(31)34-21(4,5)6/h12-13,17H,9-11H2,1-6,8H3/t12-,13+/m0/s1
• InChIKey: BOBGMOLGSQVFJF-QWHCGFSZSA-N
• XLogP: 5.36
• TPSA: 90.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	5.36
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-(difluoromethoxymethyl)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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (CID 164780128) is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)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-(difluoromethoxymethyl)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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is [C-]#[N+]c1c(Br)nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is BOBGMOLGSQVFJF-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H30BrF2N5O5/c1-20(2,3)33-18(30)27(8)16-14(25-7)15(22)26-29(16)12-9-13(11-32-17(23)24)28(10-12)19(31)34-21(4,5)6/h12-13,17H,9-11H2,1-6,8H3/t12-,13+/m0/s1.

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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 550.40 g/mol, XLogP of 5.36, 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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).