tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate

C10H16FNO3 — CID 146439863

IUPACtert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate
SMILESCN(C/C=C(\F)C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12(4)6-5-8(11)7-13/h5,7H,6H2,1-4H3/b8-5-
InChIKeyROCADKSJHICTJV-YVMONPNESA-N
MW217.24 g/mol
LogP1.91
Rot. Bonds3

About tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate

tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate (PubChem CID 146439863) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate
PubChem CID146439863
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Nametert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate
SMILESCN(C/C=C(\F)C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12(4)6-5-8(11)7-13/h5,7H,6H2,1-4H3/b8-5-
InChIKeyROCADKSJHICTJV-YVMONPNESA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
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tert-butyl N-methyl-N-[(E)-1-(methylamino)but-1-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate (CID 146439863) is tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate is CN(C/C=C(\F)C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate?
The InChIKey is ROCADKSJHICTJV-YVMONPNESA-N. The full InChI is InChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12(4)6-5-8(11)7-13/h5,7H,6H2,1-4H3/b8-5-.
What are the key properties of tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate?
tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate has a molecular weight of 217.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 146439863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).