tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate

C14H17FN4O3 — CID 166837005

IUPACtert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Nc2ccc(F)cn2)CC1=O
InChIInChI=1S/C14H17FN4O3/c1-14(2,3)22-13(21)19-8-10(6-12(19)20)17-18-11-5-4-9(15)7-16-11/h4-5,7H,6,8H2,1-3H3,(H,16,18)/b17-10+
InChIKeyFWHZNBSSOBQOPZ-LICLKQGHSA-N
MW308.31 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate

tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate (PubChem CID 166837005) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
PubChem CID166837005
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Nc2ccc(F)cn2)CC1=O
InChIInChI=1S/C14H17FN4O3/c1-14(2,3)22-13(21)19-8-10(6-12(19)20)17-18-11-5-4-9(15)7-16-11/h4-5,7H,6,8H2,1-3H3,(H,16,18)/b17-10+
InChIKeyFWHZNBSSOBQOPZ-LICLKQGHSA-N
XLogP2.16
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
CID 176622296
tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 129277246
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639
tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
CID 124909096
tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322301
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 166837894
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
tert-butyl 4,4-difluoro-2-(5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 138598319
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl 6-(4-fluorobenzoyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 176773623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate (CID 166837005) is tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C/C(=N/Nc2ccc(F)cn2)CC1=O.
What is the InChIKey of tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is FWHZNBSSOBQOPZ-LICLKQGHSA-N. The full InChI is InChI=1S/C14H17FN4O3/c1-14(2,3)22-13(21)19-8-10(6-12(19)20)17-18-11-5-4-9(15)7-16-11/h4-5,7H,6,8H2,1-3H3,(H,16,18)/b17-10+.
What are the key properties of tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 308.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 166837005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).