tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

C15H21BrFN5O2 — CID 164780084

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)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)c1NC
InChIInChI=1S/C15H21BrFN5O2/c1-15(2,3)24-14(23)21-8-10(6-9(21)7-17)22-13(19-5)11(18-4)12(16)20-22/h9-10,19H,6-8H2,1-3,5H3/t9-,10+/m1/s1
InChIKeyZPTQIUNZAJGPRW-ZJUUUORDSA-N
MW402.27 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 164780084) has the molecular formula C15H21BrFN5O2 and a molecular weight of 402.27 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID164780084
Molecular FormulaC15H21BrFN5O2
Molecular Weight402.27 g/mol
Exact Mass401.09
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)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)c1NC
InChIInChI=1S/C15H21BrFN5O2/c1-15(2,3)24-14(23)21-8-10(6-9(21)7-17)22-13(19-5)11(18-4)12(16)20-22/h9-10,19H,6-8H2,1-3,5H3/t9-,10+/m1/s1
InChIKeyZPTQIUNZAJGPRW-ZJUUUORDSA-N
XLogP3.76
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 164780084) is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)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)c1NC.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZPTQIUNZAJGPRW-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H21BrFN5O2/c1-15(2,3)24-14(23)21-8-10(6-9(21)7-17)22-13(19-5)11(18-4)12(16)20-22/h9-10,19H,6-8H2,1-3,5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 402.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).