2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate

C19H20FN3O6 — CID 71126340

IUPAC2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O
InChIInChI=1S/C19H20FN3O6/c1-10(21-2)19(28)29-9-8-22-14(24)7-6-13(17(22)26)23-16(25)11-4-3-5-12(20)15(11)18(23)27/h3-5,10,13,21H,6-9H2,1-2H3/t10-,13?/m0/s1
InChIKeyREHTVYBSZXXKMH-NKUHCKNESA-N
MW405.38 g/mol
LogP0.09
Rot. Bonds6

About 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate

2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate (PubChem CID 71126340) has the molecular formula C19H20FN3O6 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate.

Molecular Properties

Compound Name2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
PubChem CID71126340
Molecular FormulaC19H20FN3O6
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O
InChIInChI=1S/C19H20FN3O6/c1-10(21-2)19(28)29-9-8-22-14(24)7-6-13(17(22)26)23-16(25)11-4-3-5-12(20)15(11)18(23)27/h3-5,10,13,21H,6-9H2,1-2H3/t10-,13?/m0/s1
InChIKeyREHTVYBSZXXKMH-NKUHCKNESA-N
XLogP0.09
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-ethoxyethyl)-2,6-dioxopiperidin-3-yl]-4-fluoroisoindole-1,3-dione
CID 139529054
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 159539869
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
CID 69247962
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione;2-(methylamino)acetic acid
CID 69248780
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
CID 69248796
2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
CID 71126324
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
CID 141276609

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate?
The IUPAC name of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate (CID 71126340) is 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate.
What is the SMILES notation for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate?
The canonical SMILES for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate is CN[C@@H](C)C(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O.
What is the InChIKey of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate?
The InChIKey is REHTVYBSZXXKMH-NKUHCKNESA-N. The full InChI is InChI=1S/C19H20FN3O6/c1-10(21-2)19(28)29-9-8-22-14(24)7-6-13(17(22)26)23-16(25)11-4-3-5-12(20)15(11)18(23)27/h3-5,10,13,21H,6-9H2,1-2H3/t10-,13?/m0/s1.
What are the key properties of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate?
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate has a molecular weight of 405.38 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate is sourced from PubChem (CID 71126340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).