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

C66H82FN9O20 — CID 160565997

IUPACtert-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
SMILESCC(C)(C)OC(=O)CCCCCN.CC(C)(C)OC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=CO
InChIInChI=1S/C23H29N3O6.C19H21N3O6.C13H9FN2O4.C10H21NO2.CH2O2/c1-23(2,3)32-18(28)10-5-4-6-13-24-15-9-7-8-14-19(15)22(31)26(21(14)30)16-11-12-17(27)25-20(16)29;23-14-9-8-13(17(26)21-14)22-18(27)11-5-4-6-12(16(11)19(22)28)20-10-3-1-2-7-15(24)25;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-10(2,3)13-9(12)7-5-4-6-8-11;2-1-3/h7-9,16,24H,4-6,10-13H2,1-3H3,(H,25,27,29);4-6,13,20H,1-3,7-10H2,(H,24,25)(H,21,23,26);1-3,8H,4-5H2,(H,15,17,18);4-8,11H2,1-3H3;1H,(H,2,3)
InChIKeyQZXSRHZFAXWDER-UHFFFAOYSA-N
MW1340.42 g/mol
LogP5.32
Rot. Bonds22

About 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

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 (PubChem CID 160565997) has the molecular formula C66H82FN9O20 and a molecular weight of 1340.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160565997
Molecular FormulaC66H82FN9O20
Molecular Weight1340.42 g/mol
Exact Mass1339.57
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CCCCCN.CC(C)(C)OC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=CO
InChIInChI=1S/C23H29N3O6.C19H21N3O6.C13H9FN2O4.C10H21NO2.CH2O2/c1-23(2,3)32-18(28)10-5-4-6-13-24-15-9-7-8-14-19(15)22(31)26(21(14)30)16-11-12-17(27)25-20(16)29;23-14-9-8-13(17(26)21-14)22-18(27)11-5-4-6-12(16(11)19(22)28)20-10-3-1-2-7-15(24)25;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-10(2,3)13-9(12)7-5-4-6-8-11;2-1-3/h7-9,16,24H,4-6,10-13H2,1-3H3,(H,25,27,29);4-6,13,20H,1-3,7-10H2,(H,24,25)(H,21,23,26);1-3,8H,4-5H2,(H,15,17,18);4-8,11H2,1-3H3;1H,(H,2,3)
InChIKeyQZXSRHZFAXWDER-UHFFFAOYSA-N
XLogP5.32
TPSA427.93 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.42
LogP ≤ 55.32
H-Bond Donors ≤ 58
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 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 with MolForge

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Related Compounds

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
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
tert-butyl 3-(2-aminoethoxy)propanoate;tert-butyl 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoate;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;methane
CID 158909037
4-(4-aminobutylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 146014469
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(2-aminoethyl)carbamate;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(propylamino)isoindole-1,3-dione
CID 160601253
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate
CID 175547456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCCCCN.CC(C)(C)OC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=CO.
What is the InChIKey of 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?
The InChIKey is QZXSRHZFAXWDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6.C19H21N3O6.C13H9FN2O4.C10H21NO2.CH2O2/c1-23(2,3)32-18(28)10-5-4-6-13-24-15-9-7-8-14-19(15)22(31)26(21(14)30)16-11-12-17(27)25-20(16)29;23-14-9-8-13(17(26)21-14)22-18(27)11-5-4-6-12(16(11)19(22)28)20-10-3-1-2-7-15(24)25;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-10(2,3)13-9(12)7-5-4-6-8-11;2-1-3/h7-9,16,24H,4-6,10-13H2,1-3H3,(H,25,27,29);4-6,13,20H,1-3,7-10H2,(H,24,25)(H,21,23,26);1-3,8H,4-5H2,(H,15,17,18);4-8,11H2,1-3H3;1H,(H,2,3).
What are the key properties of 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?
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 has a molecular weight of 1340.42 g/mol, XLogP of 5.32, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160565997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).