tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H24FNO5 — CID 176650011

IUPACtert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(F)=C/C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO5/c1-7-20-12(18)11(16)8-10-9-21-15(5,6)17(10)13(19)22-14(2,3)4/h8,10H,7,9H2,1-6H3/b11-8-
InChIKeyNUMLCWCQOGIBPA-FLIBITNWSA-N
MW317.36 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 176650011) has the molecular formula C15H24FNO5 and a molecular weight of 317.36 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID176650011
Molecular FormulaC15H24FNO5
Molecular Weight317.36 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(F)=C/C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO5/c1-7-20-12(18)11(16)8-10-9-21-15(5,6)17(10)13(19)22-14(2,3)4/h8,10H,7,9H2,1-6H3/b11-8-
InChIKeyNUMLCWCQOGIBPA-FLIBITNWSA-N
XLogP2.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-tert-butyl 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 10732902
tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135018257
tert-butyl (4R)-4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11326406
tert-butyl (4R)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11312592
(R)-tert-Butyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11822213
(E)-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 134963703
tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12072724
Tert-butyl 4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21576295
tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606439
tert-butyl (4S)-4-[(Z)-4-ethoxy-3-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59915515
tert-butyl 4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033064
Methyl (e)-5-((2s,4s)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-pentenoate
CID 67405296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 176650011) is tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C(F)=C/C1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NUMLCWCQOGIBPA-FLIBITNWSA-N. The full InChI is InChI=1S/C15H24FNO5/c1-7-20-12(18)11(16)8-10-9-21-15(5,6)17(10)13(19)22-14(2,3)4/h8,10H,7,9H2,1-6H3/b11-8-.
What are the key properties of tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 176650011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).