tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate

C16H20F2N2O4 — CID 155294783

IUPACtert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-12(9-21)7-14(22)19-8-10-4-5-11(17)6-13(10)18/h4-6,9,12H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyGPOGALQTPGADJM-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 155294783) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID155294783
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Nametert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-12(9-21)7-14(22)19-8-10-4-5-11(17)6-13(10)18/h4-6,9,12H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyGPOGALQTPGADJM-UHFFFAOYSA-N
XLogP2.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 155294783) is tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)CC(=O)NCc1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is GPOGALQTPGADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-12(9-21)7-14(22)19-8-10-4-5-11(17)6-13(10)18/h4-6,9,12H,7-8H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 342.34 g/mol, XLogP of 2.06, 6 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-difluorophenyl)methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 155294783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).