tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate

C9H15F2NO3 — CID 59184575

IUPACtert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)C(F)F
InChIInChI=1S/C9H15F2NO3/c1-9(2,3)15-8(14)12-6(4-5-13)7(10)11/h5-7H,4H2,1-3H3,(H,12,14)
InChIKeyIGQGBBWDUSYYBJ-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate

tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate (PubChem CID 59184575) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate
PubChem CID59184575
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Nametert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)C(F)F
InChIInChI=1S/C9H15F2NO3/c1-9(2,3)15-8(14)12-6(4-5-13)7(10)11/h5-7H,4H2,1-3H3,(H,12,14)
InChIKeyIGQGBBWDUSYYBJ-UHFFFAOYSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,1-difluoro-4-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate (CID 59184575) is tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CC=O)C(F)F.
What is the InChIKey of tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate?
The InChIKey is IGQGBBWDUSYYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-9(2,3)15-8(14)12-6(4-5-13)7(10)11/h5-7H,4H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate?
tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate has a molecular weight of 223.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1-difluoro-4-oxobutan-2-yl)carbamate is sourced from PubChem (CID 59184575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).