tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H47FN6O12 — CID 158357377

IUPACtert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)OC(=O)CN.CN1C(=O)CCC(N2C(=O)c3ccc(F)cc3C2=O)C1=O.CN1C(=O)CCC(N2C(=O)c3ccc(NCC(=O)OC(C)(C)C)cc3C2=O)C1=O
InChIInChI=1S/C20H23N3O6.C14H11FN2O4.C6H13NO2/c1-20(2,3)29-16(25)10-21-11-5-6-12-13(9-11)18(27)23(17(12)26)14-7-8-15(24)22(4)19(14)28;1-16-11(18)5-4-10(14(16)21)17-12(19)8-3-2-7(15)6-9(8)13(17)20;1-6(2,3)9-5(8)4-7/h5-6,9,14,21H,7-8,10H2,1-4H3;2-3,6,10H,4-5H2,1H3;4,7H2,1-3H3
InChIKeyGTAVBABZYOFNPC-UHFFFAOYSA-N
MW822.84 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158357377) has the molecular formula C40H47FN6O12 and a molecular weight of 822.84 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Nametert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID158357377
Molecular FormulaC40H47FN6O12
Molecular Weight822.84 g/mol
Exact Mass822.32
IUPAC Nametert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)OC(=O)CN.CN1C(=O)CCC(N2C(=O)c3ccc(F)cc3C2=O)C1=O.CN1C(=O)CCC(N2C(=O)c3ccc(NCC(=O)OC(C)(C)C)cc3C2=O)C1=O
InChIInChI=1S/C20H23N3O6.C14H11FN2O4.C6H13NO2/c1-20(2,3)29-16(25)10-21-11-5-6-12-13(9-11)18(27)23(17(12)26)14-7-8-15(24)22(4)19(14)28;1-16-11(18)5-4-10(14(16)21)17-12(19)8-3-2-7(15)6-9(8)13(17)20;1-6(2,3)9-5(8)4-7/h5-6,9,14,21H,7-8,10H2,1-4H3;2-3,6,10H,4-5H2,1H3;4,7H2,1-3H3
InChIKeyGTAVBABZYOFNPC-UHFFFAOYSA-N
XLogP2.04
TPSA240.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.84
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 158357377) is tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)(C)OC(=O)CN.CN1C(=O)CCC(N2C(=O)c3ccc(F)cc3C2=O)C1=O.CN1C(=O)CCC(N2C(=O)c3ccc(NCC(=O)OC(C)(C)C)cc3C2=O)C1=O.
What is the InChIKey of tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is GTAVBABZYOFNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6.C14H11FN2O4.C6H13NO2/c1-20(2,3)29-16(25)10-21-11-5-6-12-13(9-11)18(27)23(17(12)26)14-7-8-15(24)22(4)19(14)28;1-16-11(18)5-4-10(14(16)21)17-12(19)8-3-2-7(15)6-9(8)13(17)20;1-6(2,3)9-5(8)4-7/h5-6,9,14,21H,7-8,10H2,1-4H3;2-3,6,10H,4-5H2,1H3;4,7H2,1-3H3.
What are the key properties of tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 822.84 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminoacetate;tert-butyl 2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetate;5-fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158357377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).