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

C9H16FNO3 — CID 105457205

IUPACtert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CF)CC=O
InChIInChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-7(6-10)4-5-12/h5,7H,4,6H2,1-3H3,(H,11,13)
InChIKeyXBVTUWOZIQICBD-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.44
Rot. Bonds4

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

tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate (PubChem CID 105457205) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate
PubChem CID105457205
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Nametert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CF)CC=O
InChIInChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-7(6-10)4-5-12/h5,7H,4,6H2,1-3H3,(H,11,13)
InChIKeyXBVTUWOZIQICBD-UHFFFAOYSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.44
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-fluoro-4-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate (CID 105457205) is tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CF)CC=O.
What is the InChIKey of tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate?
The InChIKey is XBVTUWOZIQICBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-7(6-10)4-5-12/h5,7H,4,6H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate?
tert-butyl N-(1-fluoro-4-oxobutan-2-yl)carbamate has a molecular weight of 205.23 g/mol, XLogP of 1.44, 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-fluoro-4-oxobutan-2-yl)carbamate is sourced from PubChem (CID 105457205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).