tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H28FNO5 — CID 58606439

IUPACtert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(F)=C/CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28FNO5/c1-7-22-14(20)13(18)10-8-9-12-11-23-17(5,6)19(12)15(21)24-16(2,3)4/h10,12H,7-9,11H2,1-6H3/b13-10-/t12-/m0/s1
InChIKeyGFGNGTHDVGRNCZ-IXJPEXDMSA-N
MW345.41 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58606439) has the molecular formula C17H28FNO5 and a molecular weight of 345.41 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID58606439
Molecular FormulaC17H28FNO5
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Nametert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(F)=C/CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28FNO5/c1-7-22-14(20)13(18)10-8-9-12-11-23-17(5,6)19(12)15(21)24-16(2,3)4/h10,12H,7-9,11H2,1-6H3/b13-10-/t12-/m0/s1
InChIKeyGFGNGTHDVGRNCZ-IXJPEXDMSA-N
XLogP3.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 58606439) is tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C(F)=C/CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GFGNGTHDVGRNCZ-IXJPEXDMSA-N. The full InChI is InChI=1S/C17H28FNO5/c1-7-22-14(20)13(18)10-8-9-12-11-23-17(5,6)19(12)15(21)24-16(2,3)4/h10,12H,7-9,11H2,1-6H3/b13-10-/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 345.41 g/mol, XLogP of 3.56, 5 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)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58606439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).