tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate

C17H24FN3O4 — CID 118418708

IUPACtert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(CC(=O)NNC(=O)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FN3O4/c1-11(21(5)16(24)25-17(2,3)4)10-14(22)19-20-15(23)12-6-8-13(18)9-7-12/h6-9,11H,10H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyRTEGWMIICOUFRJ-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 118418708) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate
PubChem CID118418708
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Nametert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(CC(=O)NNC(=O)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FN3O4/c1-11(21(5)16(24)25-17(2,3)4)10-14(22)19-20-15(23)12-6-8-13(18)9-7-12/h6-9,11H,10H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyRTEGWMIICOUFRJ-UHFFFAOYSA-N
XLogP2.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate (CID 118418708) is tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate is CC(CC(=O)NNC(=O)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is RTEGWMIICOUFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-11(21(5)16(24)25-17(2,3)4)10-14(22)19-20-15(23)12-6-8-13(18)9-7-12/h6-9,11H,10H2,1-5H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate?
tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 353.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118418708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).