tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate

C21H22FN3O5 — CID 118958129

IUPACtert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
SMILESCn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32OC(=O)N(CC(=O)OC(C)(C)C)C2=O)cn1
InChIInChI=1S/C21H22FN3O5/c1-20(2,3)29-17(26)11-25-18(27)21(30-19(25)28)8-16(22)14-7-12(5-6-15(14)21)13-9-23-24(4)10-13/h5-7,9-10,16H,8,11H2,1-4H3/t16-,21+/m1/s1
InChIKeyJGFSTRMELOOXOY-IERDGZPVSA-N
MW415.42 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate

tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate (PubChem CID 118958129) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
PubChem CID118958129
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Nametert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
SMILESCn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32OC(=O)N(CC(=O)OC(C)(C)C)C2=O)cn1
InChIInChI=1S/C21H22FN3O5/c1-20(2,3)29-17(26)11-25-18(27)21(30-19(25)28)8-16(22)14-7-12(5-6-15(14)21)13-9-23-24(4)10-13/h5-7,9-10,16H,8,11H2,1-4H3/t16-,21+/m1/s1
InChIKeyJGFSTRMELOOXOY-IERDGZPVSA-N
XLogP3.02
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate (CID 118958129) is tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate is Cn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32OC(=O)N(CC(=O)OC(C)(C)C)C2=O)cn1.
What is the InChIKey of tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The InChIKey is JGFSTRMELOOXOY-IERDGZPVSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-20(2,3)29-17(26)11-25-18(27)21(30-19(25)28)8-16(22)14-7-12(5-6-15(14)21)13-9-23-24(4)10-13/h5-7,9-10,16H,8,11H2,1-4H3/t16-,21+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate has a molecular weight of 415.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate is sourced from PubChem (CID 118958129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).