tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate

C14H19FN4O4 — CID 69259348

IUPACtert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H]1C[C@@H](F)CN1)c1cccn[n+]1[O-]
InChIInChI=1S/C14H19FN4O4/c1-14(2,3)23-13(21)18(11-5-4-6-17-19(11)22)12(20)10-7-9(15)8-16-10/h4-6,9-10,16H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyOMFQEPDXLLAISI-ZJUUUORDSA-N
MW326.33 g/mol
LogP0.68
Rot. Bonds2

About tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate

tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate (PubChem CID 69259348) has the molecular formula C14H19FN4O4 and a molecular weight of 326.33 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate
PubChem CID69259348
Molecular FormulaC14H19FN4O4
Molecular Weight326.33 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H]1C[C@@H](F)CN1)c1cccn[n+]1[O-]
InChIInChI=1S/C14H19FN4O4/c1-14(2,3)23-13(21)18(11-5-4-6-17-19(11)22)12(20)10-7-9(15)8-16-10/h4-6,9-10,16H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyOMFQEPDXLLAISI-ZJUUUORDSA-N
XLogP0.68
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate (CID 69259348) is tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate is CC(C)(C)OC(=O)N(C(=O)[C@@H]1C[C@@H](F)CN1)c1cccn[n+]1[O-].
What is the InChIKey of tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate?
The InChIKey is OMFQEPDXLLAISI-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H19FN4O4/c1-14(2,3)23-13(21)18(11-5-4-6-17-19(11)22)12(20)10-7-9(15)8-16-10/h4-6,9-10,16H,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate?
tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate has a molecular weight of 326.33 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-N-(2-oxidopyridazin-2-ium-3-yl)carbamate is sourced from PubChem (CID 69259348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).