tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde

C70H87F4N9O19 — CID 159004213

IUPACtert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)COC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)CCCCCCN.O=C(O)CCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=CC(F)(F)F
InChIInChI=1S/C24H31N3O6.C20H23N3O6.C13H9FN2O4.C11H23NO2.C2HF3O/c1-24(2,3)14-33-19(29)10-5-4-6-13-25-16-9-7-8-15-20(16)23(32)27(22(15)31)17-11-12-18(28)26-21(17)30;24-15-10-9-14(18(27)22-15)23-19(28)12-6-5-7-13(17(12)20(23)29)21-11-4-2-1-3-8-16(25)26;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-11(2,3)14-10(13)8-6-4-5-7-9-12;3-2(4,5)1-6/h7-9,17,25H,4-6,10-14H2,1-3H3,(H,26,28,30);5-7,14,21H,1-4,8-11H2,(H,25,26)(H,22,24,27);1-3,8H,4-5H2,(H,15,17,18);4-9,12H2,1-3H3;1H
InChIKeyJRSFPVXLHVGLEH-UHFFFAOYSA-N
MW1434.50 g/mol
LogP7.40
Rot. Bonds25

About tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde

tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 159004213) has the molecular formula C70H87F4N9O19 and a molecular weight of 1434.50 g/mol. Its IUPAC name is tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
PubChem CID159004213
Molecular FormulaC70H87F4N9O19
Molecular Weight1434.50 g/mol
Exact Mass1433.61
IUPAC Nametert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)COC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)CCCCCCN.O=C(O)CCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=CC(F)(F)F
InChIInChI=1S/C24H31N3O6.C20H23N3O6.C13H9FN2O4.C11H23NO2.C2HF3O/c1-24(2,3)14-33-19(29)10-5-4-6-13-25-16-9-7-8-15-20(16)23(32)27(22(15)31)17-11-12-18(28)26-21(17)30;24-15-10-9-14(18(27)22-15)23-19(28)12-6-5-7-13(17(12)20(23)29)21-11-4-2-1-3-8-16(25)26;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-11(2,3)14-10(13)8-6-4-5-7-9-12;3-2(4,5)1-6/h7-9,17,25H,4-6,10-14H2,1-3H3,(H,26,28,30);5-7,14,21H,1-4,8-11H2,(H,25,26)(H,22,24,27);1-3,8H,4-5H2,(H,15,17,18);4-9,12H2,1-3H3;1H
InChIKeyJRSFPVXLHVGLEH-UHFFFAOYSA-N
XLogP7.40
TPSA407.70 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001434.50
LogP ≤ 57.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde (CID 159004213) is tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde is CC(C)(C)COC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)CCCCCCN.O=C(O)CCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
The InChIKey is JRSFPVXLHVGLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6.C20H23N3O6.C13H9FN2O4.C11H23NO2.C2HF3O/c1-24(2,3)14-33-19(29)10-5-4-6-13-25-16-9-7-8-15-20(16)23(32)27(22(15)31)17-11-12-18(28)26-21(17)30;24-15-10-9-14(18(27)22-15)23-19(28)12-6-5-7-13(17(12)20(23)29)21-11-4-2-1-3-8-16(25)26;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-11(2,3)14-10(13)8-6-4-5-7-9-12;3-2(4,5)1-6/h7-9,17,25H,4-6,10-14H2,1-3H3,(H,26,28,30);5-7,14,21H,1-4,8-11H2,(H,25,26)(H,22,24,27);1-3,8H,4-5H2,(H,15,17,18);4-9,12H2,1-3H3;1H.
What are the key properties of tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde?
tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 1434.50 g/mol, XLogP of 7.40, 25 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-aminoheptanoate;2,2-dimethylpropyl 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate;7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159004213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).