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

C20H29BrFN5O4 — CID 164780173

IUPACtert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29BrFN5O4/c1-19(2,3)30-17(28)25(8)16-14(23-7)15(21)24-27(16)13-9-12(10-22)26(11-13)18(29)31-20(4,5)6/h12-13H,9-11H2,1-6,8H3/t12-,13-/m0/s1
InChIKeyLYGQPRUKDHTRIO-STQMWFEESA-N
MW502.39 g/mol
LogP5.09
Rot. Bonds3

About 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

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 (PubChem CID 164780173) has the molecular formula C20H29BrFN5O4 and a molecular weight of 502.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID164780173
Molecular FormulaC20H29BrFN5O4
Molecular Weight502.39 g/mol
Exact Mass501.14
IUPAC Nametert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29BrFN5O4/c1-19(2,3)30-17(28)25(8)16-14(23-7)15(21)24-27(16)13-9-12(10-22)26(11-13)18(29)31-20(4,5)6/h12-13H,9-11H2,1-6,8H3/t12-,13-/m0/s1
InChIKeyLYGQPRUKDHTRIO-STQMWFEESA-N
XLogP5.09
TPSA81.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(Br)nn([C@H]2C[C@@H](CF)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LYGQPRUKDHTRIO-STQMWFEESA-N. The full InChI is InChI=1S/C20H29BrFN5O4/c1-19(2,3)30-17(28)25(8)16-14(23-7)15(21)24-27(16)13-9-12(10-22)26(11-13)18(29)31-20(4,5)6/h12-13H,9-11H2,1-6,8H3/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 502.39 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164780173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).