tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate

C15H18Br2F2N4O3 — CID 164780251

IUPACtert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-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)c1Br
InChIInChI=1S/C15H18Br2F2N4O3/c1-15(2,3)26-14(24)22-6-8(5-9(22)7-25-13(18)19)23-12(17)10(20-4)11(16)21-23/h8-9,13H,5-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyLAMXKJLXIBZPPI-DTWKUNHWSA-N
MW500.14 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164780251) has the molecular formula C15H18Br2F2N4O3 and a molecular weight of 500.14 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID164780251
Molecular FormulaC15H18Br2F2N4O3
Molecular Weight500.14 g/mol
Exact Mass497.97
IUPAC Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-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)c1Br
InChIInChI=1S/C15H18Br2F2N4O3/c1-15(2,3)26-14(24)22-6-8(5-9(22)7-25-13(18)19)23-12(17)10(20-4)11(16)21-23/h8-9,13H,5-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyLAMXKJLXIBZPPI-DTWKUNHWSA-N
XLogP4.75
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.14
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780098
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
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780143
tert-butyl (2S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780236
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 164780249
tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 167082120
tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380633
tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381121
tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 164780080
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
CID 164780131
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 164780145
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 164780180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (CID 164780251) is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-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)c1Br.
What is the InChIKey of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is LAMXKJLXIBZPPI-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H18Br2F2N4O3/c1-15(2,3)26-14(24)22-6-8(5-9(22)7-25-13(18)19)23-12(17)10(20-4)11(16)21-23/h8-9,13H,5-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 500.14 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).