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

C16H26FNO5 — CID 102421475

IUPACtert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C(\F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5/c1-7-21-13(19)9-11(17)8-12-10-22-16(5,6)18(12)14(20)23-15(2,3)4/h9,12H,7-8,10H2,1-6H3/b11-9-/t12-/m0/s1
InChIKeyUCVJCLGCMRNBEV-MMRAYRKESA-N
MW331.38 g/mol
LogP3.16
Rot. Bonds4

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

tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102421475) has the molecular formula C16H26FNO5 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102421475
Molecular FormulaC16H26FNO5
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C(\F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5/c1-7-21-13(19)9-11(17)8-12-10-22-16(5,6)18(12)14(20)23-15(2,3)4/h9,12H,7-8,10H2,1-6H3/b11-9-/t12-/m0/s1
InChIKeyUCVJCLGCMRNBEV-MMRAYRKESA-N
XLogP3.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.16
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

tert-butyl (4R)-4-[(Z)-5-ethoxy-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100981189
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl 4-(4-ethoxy-4-oxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 137333252
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl (4S)-4-[(2S)-3,3-difluoro-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118422566
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
tert-butyl (4R)-4-[(E)-4-acetyloxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10686665
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4R)-4-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10851696

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102421475) is tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C=C(\F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UCVJCLGCMRNBEV-MMRAYRKESA-N. The full InChI is InChI=1S/C16H26FNO5/c1-7-21-13(19)9-11(17)8-12-10-22-16(5,6)18(12)14(20)23-15(2,3)4/h9,12H,7-8,10H2,1-6H3/b11-9-/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 3.16, 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-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102421475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).