tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane

C17H30FNO5 — CID 162130067

IUPACtert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane
SMILESC.CCOC(=O)C(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5.CH4/c1-7-21-13(19)12(17)9-8-11-10-22-16(5,6)18(11)14(20)23-15(2,3)4;/h9,11H,7-8,10H2,1-6H3;1H4/t11-;/m0./s1
InChIKeyZINUSDIBSDAFLB-MERQFXBCSA-N
MW347.43 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane

tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane (PubChem CID 162130067) has the molecular formula C17H30FNO5 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane
PubChem CID162130067
Molecular FormulaC17H30FNO5
Molecular Weight347.43 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane
SMILESC.CCOC(=O)C(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5.CH4/c1-7-21-13(19)12(17)9-8-11-10-22-16(5,6)18(11)14(20)23-15(2,3)4;/h9,11H,7-8,10H2,1-6H3;1H4/t11-;/m0./s1
InChIKeyZINUSDIBSDAFLB-MERQFXBCSA-N
XLogP3.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.80
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-[(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
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
ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
CID 59883063
tert-butyl (4S)-4-[(Z)-4-ethylperoxy-3-fluorobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883069
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)-6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-hexenoate
CID 67404444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane?
The IUPAC name of tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane (CID 162130067) is tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane.
What is the SMILES notation for tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane?
The canonical SMILES for tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane is C.CCOC(=O)C(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane?
The InChIKey is ZINUSDIBSDAFLB-MERQFXBCSA-N. The full InChI is InChI=1S/C16H26FNO5.CH4/c1-7-21-13(19)12(17)9-8-11-10-22-16(5,6)18(11)14(20)23-15(2,3)4;/h9,11H,7-8,10H2,1-6H3;1H4/t11-;/m0./s1.
What are the key properties of tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane?
tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane has a molecular weight of 347.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane is sourced from PubChem (CID 162130067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).