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

C12H20FNO3 — CID 166698491

IUPACtert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate
SMILESCCC(=O)/C(F)=C/CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO3/c1-6-10(15)9(13)7-8-14(5)11(16)17-12(2,3)4/h7H,6,8H2,1-5H3/b9-7-
InChIKeyPEEBXBNZPMVIBK-CLFYSBASSA-N
MW245.29 g/mol
LogP2.69
Rot. Bonds4

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

tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate (PubChem CID 166698491) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate
PubChem CID166698491
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate
SMILESCCC(=O)/C(F)=C/CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO3/c1-6-10(15)9(13)7-8-14(5)11(16)17-12(2,3)4/h7H,6,8H2,1-5H3/b9-7-
InChIKeyPEEBXBNZPMVIBK-CLFYSBASSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate (CID 166698491) is tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate is CCC(=O)/C(F)=C/CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate?
The InChIKey is PEEBXBNZPMVIBK-CLFYSBASSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-6-10(15)9(13)7-8-14(5)11(16)17-12(2,3)4/h7H,6,8H2,1-5H3/b9-7-.
What are the key properties of tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate?
tert-butyl N-[(Z)-3-fluoro-4-oxohex-2-enyl]-N-methylcarbamate has a molecular weight of 245.29 g/mol, XLogP of 2.69, 4 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-oxohex-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 166698491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).