tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate

C10H18FNO3 — CID 84724494

IUPACtert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate
SMILESCC(F)C(C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18FNO3/c1-7(11)8(6-13)12(5)9(14)15-10(2,3)4/h6-8H,1-5H3
InChIKeyXSUYJNIKOVHOHB-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate

tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate (PubChem CID 84724494) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate
PubChem CID84724494
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nametert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate
SMILESCC(F)C(C=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18FNO3/c1-7(11)8(6-13)12(5)9(14)15-10(2,3)4/h6-8H,1-5H3
InChIKeyXSUYJNIKOVHOHB-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
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-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate (CID 84724494) is tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate is CC(F)C(C=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate?
The InChIKey is XSUYJNIKOVHOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-7(11)8(6-13)12(5)9(14)15-10(2,3)4/h6-8H,1-5H3.
What are the key properties of tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate?
tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate has a molecular weight of 219.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-fluoro-1-oxobutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 84724494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).