tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane

C37H45F2N5O11 — CID 164973760

About tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane

tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane (PubChem CID 164973760) has the molecular formula C37H45F2N5O11 and a molecular weight of 773.79 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane.

Molecular Properties

• Compound Name: tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane
• PubChem CID: 164973760
• Molecular Formula: C37H45F2N5O11
• Molecular Weight: 773.79 g/mol
• Exact Mass: 773.31
• IUPAC Name: tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane
• SMILES: C.CC(C)(C)OC(=O)CN1C(=O)OC2(CCc3cc(N)cc(F)c32)C1=O.CNC(=O)Nc1cc(F)c2c(c1)CCC21OC(=O)N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C19H22FN3O6.C17H19FN2O5.CH4/c1-18(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;1-16(2,3)24-12(21)8-20-14(22)17(25-15(20)23)5-4-9-6-10(19)7-11(18)13(9)17;/h7-8H,5-6,9H2,1-4H3,(H2,21,22,26);6-7H,4-5,8,19H2,1-3H3;1H4
• InChIKey: DMHBXGTWNNDRBW-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 212.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.79
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane?

The IUPAC name of tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane (CID 164973760) is tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane.

What is the SMILES notation for tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane?

The canonical SMILES for tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane is C.CC(C)(C)OC(=O)CN1C(=O)OC2(CCc3cc(N)cc(F)c32)C1=O.CNC(=O)Nc1cc(F)c2c(c1)CCC21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane?

The InChIKey is DMHBXGTWNNDRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O6.C17H19FN2O5.CH4/c1-18(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;1-16(2,3)24-12(21)8-20-14(22)17(25-15(20)23)5-4-9-6-10(19)7-11(18)13(9)17;/h7-8H,5-6,9H2,1-4H3,(H2,21,22,26);6-7H,4-5,8,19H2,1-3H3;1H4.

What are the key properties of tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane?

tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane has a molecular weight of 773.79 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-amino-4-fluoro-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate;tert-butyl 2-[4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;methane is sourced from PubChem (CID 164973760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).