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

C15H20Br2N4O3 — CID 164780131

IUPACtert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
SMILES[2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(Br)c([N+]#[C-])c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20Br2N4O3/c1-15(2,3)24-14(22)20-7-9(6-10(20)8-23-5)21-13(17)11(18-4)12(16)19-21/h9-10H,6-8H2,1-3,5H3/t9-,10+/m0/s1/i5D3
InChIKeyLKXBJEYCTBXQGB-CJWLXKIWSA-N
MW467.18 g/mol
LogP4.16
Rot. Bonds4

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

tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164780131) has the molecular formula C15H20Br2N4O3 and a molecular weight of 467.18 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID164780131
Molecular FormulaC15H20Br2N4O3
Molecular Weight467.18 g/mol
Exact Mass465.01
IUPAC Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
SMILES[2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(Br)c([N+]#[C-])c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20Br2N4O3/c1-15(2,3)24-14(22)20-7-9(6-10(20)8-23-5)21-13(17)11(18-4)12(16)19-21/h9-10H,6-8H2,1-3,5H3/t9-,10+/m0/s1/i5D3
InChIKeyLKXBJEYCTBXQGB-CJWLXKIWSA-N
XLogP4.16
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.18
LogP ≤ 54.16
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)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381121
tert-butyl (2R,4S)-4-(3-bromo-4-cyano-5-formamidopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380619
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381012
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991
tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 175411020
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl (2S,4S)-4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381102
tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381998
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole
CID 164972322
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate (CID 164780131) is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate is [2H]C([2H])([2H])OC[C@H]1C[C@H](n2nc(Br)c([N+]#[C-])c2Br)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is LKXBJEYCTBXQGB-CJWLXKIWSA-N. The full InChI is InChI=1S/C15H20Br2N4O3/c1-15(2,3)24-14(22)20-7-9(6-10(20)8-23-5)21-13(17)11(18-4)12(16)19-21/h9-10H,6-8H2,1-3,5H3/t9-,10+/m0/s1/i5D3.
What are the key properties of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 467.18 g/mol, XLogP of 4.16, 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-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).