tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde

C77H89F10N11O18 — CID 164953173

About tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde

tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 164953173) has the molecular formula C77H89F10N11O18 and a molecular weight of 1647.60 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 164953173
• Molecular Formula: C77H89F10N11O18
• Molecular Weight: 1647.60 g/mol
• Exact Mass: 1646.63
• IUPAC Name: tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.CNC(=O)Nc1cc(F)c2c(c1)CC[C@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)c(F)c2)C1=O.CNC(=O)Nc1cc(F)c2c(c1)CC[C@]21OC(=O)N(CC(=O)O)C1=O.CNC(=O)Nc1cc(F)c2c(c1)CC[C@]21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.C[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C26H25F3N4O5.C19H22FN3O6.C15H14FN3O6.C11H13F2N.C2HF3O.C2H6.2CH4/c1-13-3-6-20(14-4-5-17(27)18(28)10-14)33(13)21(34)12-32-23(35)26(38-25(32)37)8-7-15-9-16(31-24(36)30-2)11-19(29)22(15)26;1-18(2,3)28-13(24)9-23-15(25)19(29-17(23)27)6-5-10-7-11(22-16(26)21-4)8-12(20)14(10)19;1-17-13(23)18-8-4-7-2-3-15(11(7)9(16)5-8)12(22)19(6-10(20)21)14(24)25-15;1-7-2-5-11(14-7)8-3-4-9(12)10(13)6-8;3-2(4,5)1-6;1-2;;/h4-5,9-11,13,20H,3,6-8,12H2,1-2H3,(H2,30,31,36);7-8H,5-6,9H2,1-4H3,(H2,21,22,26);4-5H,2-3,6H2,1H3,(H,20,21)(H2,17,18,23);3-4,6-7,11,14H,2,5H2,1H3;1H;1-2H3;2*1H4/t13-,20-,26-;19-;15-;7-,11-;;;;/m0000..../s1/i;;;;;1D
• InChIKey: AURSDTSZIBRMEV-XXLQEPGLSA-N
• XLogP: 12.37
• TPSA: 376.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.60
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde (CID 164953173) is tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde is C.C.CNC(=O)Nc1cc(F)c2c(c1)CC[C@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)c(F)c2)C1=O.CNC(=O)Nc1cc(F)c2c(c1)CC[C@]21OC(=O)N(CC(=O)O)C1=O.CNC(=O)Nc1cc(F)c2c(c1)CC[C@]21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.C[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is AURSDTSZIBRMEV-XXLQEPGLSA-N. The full InChI is InChI=1S/C26H25F3N4O5.C19H22FN3O6.C15H14FN3O6.C11H13F2N.C2HF3O.C2H6.2CH4/c1-13-3-6-20(14-4-5-17(27)18(28)10-14)33(13)21(34)12-32-23(35)26(38-25(32)37)8-7-15-9-16(31-24(36)30-2)11-19(29)22(15)26;1-18(2,3)28-13(24)9-23-15(25)19(29-17(23)27)6-5-10-7-11(22-16(26)21-4)8-12(20)14(10)19;1-17-13(23)18-8-4-7-2-3-15(11(7)9(16)5-8)12(22)19(6-10(20)21)14(24)25-15;1-7-2-5-11(14-7)8-3-4-9(12)10(13)6-8;3-2(4,5)1-6;1-2;;/h4-5,9-11,13,20H,3,6-8,12H2,1-2H3,(H2,30,31,36);7-8H,5-6,9H2,1-4H3,(H2,21,22,26);4-5H,2-3,6H2,1H3,(H,20,21)(H2,17,18,23);3-4,6-7,11,14H,2,5H2,1H3;1H;1-2H3;2*1H4/t13-,20-,26-;19-;15-;7-,11-;;;;/m0000..../s1/i;;;;;1D;;.

What are the key properties of tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde?

tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1647.60 g/mol, XLogP of 12.37, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 164953173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).