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

C14H17Br2FN4O2 — CID 164780143

IUPACtert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-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)c1Br
InChIInChI=1S/C14H17Br2FN4O2/c1-14(2,3)23-13(22)20-7-9(5-8(20)6-17)21-12(16)10(18-4)11(15)19-21/h8-9H,5-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyHSLQEZRIBIUDLG-BDAKNGLRSA-N
MW452.12 g/mol
LogP4.48
Rot. Bonds2

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

tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 164780143) has the molecular formula C14H17Br2FN4O2 and a molecular weight of 452.12 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID164780143
Molecular FormulaC14H17Br2FN4O2
Molecular Weight452.12 g/mol
Exact Mass449.97
IUPAC Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-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)c1Br
InChIInChI=1S/C14H17Br2FN4O2/c1-14(2,3)23-13(22)20-7-9(5-8(20)6-17)21-12(16)10(18-4)11(15)19-21/h8-9H,5-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyHSLQEZRIBIUDLG-BDAKNGLRSA-N
XLogP4.48
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.12
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381298
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780084
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780098
tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780120
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780123
tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780173
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780203
tert-butyl (2S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780236
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 164780251
Tert-butyl 4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411099
tert-butyl (2S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411101
tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 162381300

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 164780143) is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-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)c1Br.
What is the InChIKey of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is HSLQEZRIBIUDLG-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H17Br2FN4O2/c1-14(2,3)23-13(22)20-7-9(5-8(20)6-17)21-12(16)10(18-4)11(15)19-21/h8-9H,5-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 452.12 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).