tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione

C59H68FN9O18 — CID 159925729

IUPACtert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
SMILESCC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)CCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O6.C17H17N3O6.C13H9FN2O4.C8H17NO2/c1-21(2,3)30-17(26)5-4-10-22-12-6-7-13-14(11-12)20(29)24(19(13)28)15-8-9-16(25)23-18(15)27;21-13-6-5-12(15(24)19-13)20-16(25)10-4-3-9(8-11(10)17(20)26)18-7-1-2-14(22)23;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;1-8(2,3)11-7(10)5-4-6-9/h6-7,11,15,22H,4-5,8-10H2,1-3H3,(H,23,25,27);3-4,8,12,18H,1-2,5-7H2,(H,22,23)(H,19,21,24);1-2,5,9H,3-4H2,(H,15,17,18);4-6,9H2,1-3H3
InChIKeyNYZIOHDCCOOFDH-UHFFFAOYSA-N
MW1210.24 g/mol
LogP3.28
Rot. Bonds16

About tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione

tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione (PubChem CID 159925729) has the molecular formula C59H68FN9O18 and a molecular weight of 1210.24 g/mol. Its IUPAC name is tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Nametert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
PubChem CID159925729
Molecular FormulaC59H68FN9O18
Molecular Weight1210.24 g/mol
Exact Mass1209.47
IUPAC Nametert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
SMILESCC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)CCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O6.C17H17N3O6.C13H9FN2O4.C8H17NO2/c1-21(2,3)30-17(26)5-4-10-22-12-6-7-13-14(11-12)20(29)24(19(13)28)15-8-9-16(25)23-18(15)27;21-13-6-5-12(15(24)19-13)20-16(25)10-4-3-9(8-11(10)17(20)26)18-7-1-2-14(22)23;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;1-8(2,3)11-7(10)5-4-6-9/h6-7,11,15,22H,4-5,8-10H2,1-3H3,(H,23,25,27);3-4,8,12,18H,1-2,5-7H2,(H,22,23)(H,19,21,24);1-2,5,9H,3-4H2,(H,15,17,18);4-6,9H2,1-3H3
InChIKeyNYZIOHDCCOOFDH-UHFFFAOYSA-N
XLogP3.28
TPSA390.63 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.24
LogP ≤ 53.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione with MolForge

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Related Compounds

5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048
5-(5-aminopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138562610
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
tert-butyl 6-aminohexanoate;tert-butyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;formic acid
CID 160565997
tert-butyl 5-aminopentanoate;tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
CID 163681965
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 171566931
tert-butyl 6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156506452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?
The IUPAC name of tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione (CID 159925729) is tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?
The canonical SMILES for tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione is CC(C)(C)OC(=O)CCCN.CC(C)(C)OC(=O)CCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.
What is the InChIKey of tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?
The InChIKey is NYZIOHDCCOOFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6.C17H17N3O6.C13H9FN2O4.C8H17NO2/c1-21(2,3)30-17(26)5-4-10-22-12-6-7-13-14(11-12)20(29)24(19(13)28)15-8-9-16(25)23-18(15)27;21-13-6-5-12(15(24)19-13)20-16(25)10-4-3-9(8-11(10)17(20)26)18-7-1-2-14(22)23;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;1-8(2,3)11-7(10)5-4-6-9/h6-7,11,15,22H,4-5,8-10H2,1-3H3,(H,23,25,27);3-4,8,12,18H,1-2,5-7H2,(H,22,23)(H,19,21,24);1-2,5,9H,3-4H2,(H,15,17,18);4-6,9H2,1-3H3.
What are the key properties of tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?
tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione has a molecular weight of 1210.24 g/mol, XLogP of 3.28, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminobutanoate;tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoate;4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butanoic acid;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 159925729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).