tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate

C14H18F2N2O4 — CID 166374387

IUPACtert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate
SMILESCC(ONC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C14H18F2N2O4/c1-8(22-18-13(20)21-14(2,3)4)12(19)17-10-7-5-6-9(15)11(10)16/h5-8H,1-4H3,(H,17,19)(H,18,20)
InChIKeyHZRNYLUXBOQPGS-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate

tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate (PubChem CID 166374387) has the molecular formula C14H18F2N2O4 and a molecular weight of 316.30 g/mol. Its IUPAC name is tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate
PubChem CID166374387
Molecular FormulaC14H18F2N2O4
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Nametert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate
SMILESCC(ONC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C14H18F2N2O4/c1-8(22-18-13(20)21-14(2,3)4)12(19)17-10-7-5-6-9(15)11(10)16/h5-8H,1-4H3,(H,17,19)(H,18,20)
InChIKeyHZRNYLUXBOQPGS-UHFFFAOYSA-N
XLogP2.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.75
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-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate?
The IUPAC name of tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate (CID 166374387) is tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate.
What is the SMILES notation for tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate?
The canonical SMILES for tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate is CC(ONC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1F.
What is the InChIKey of tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate?
The InChIKey is HZRNYLUXBOQPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O4/c1-8(22-18-13(20)21-14(2,3)4)12(19)17-10-7-5-6-9(15)11(10)16/h5-8H,1-4H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate?
tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate has a molecular weight of 316.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,3-difluoroanilino)-1-oxopropan-2-yl]oxycarbamate is sourced from PubChem (CID 166374387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).