tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate

C27H34N2O8 — CID 157241520

IUPACtert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate
SMILESC[C@@H](CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O8/c1-16(26(35)37-27(2,3)4)9-6-5-7-10-17(30)15-36-20-12-8-11-18-22(20)25(34)29(24(18)33)19-13-14-21(31)28-23(19)32/h8,11-12,16,19H,5-7,9-10,13-15H2,1-4H3,(H,28,31,32)/t16-,19?/m0/s1
InChIKeyNBPXVERAQAMDCH-UCFFOFKASA-N
MW514.58 g/mol
LogP2.96
Rot. Bonds11

About tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate

tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate (PubChem CID 157241520) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate.

Molecular Properties

Compound Nametert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate
PubChem CID157241520
Molecular FormulaC27H34N2O8
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Nametert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate
SMILESC[C@@H](CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O8/c1-16(26(35)37-27(2,3)4)9-6-5-7-10-17(30)15-36-20-12-8-11-18-22(20)25(34)29(24(18)33)19-13-14-21(31)28-23(19)32/h8,11-12,16,19H,5-7,9-10,13-15H2,1-4H3,(H,28,31,32)/t16-,19?/m0/s1
InChIKeyNBPXVERAQAMDCH-UCFFOFKASA-N
XLogP2.96
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione
CID 158386851
(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid
CID 161345888
(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid
CID 160655496
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate
CID 175590133
tert-butyl N-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]carbamate
CID 138611967
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
2-(2,6-dioxopiperidin-3-yl)-4-[4-(4-ethylphenyl)-2-oxobutoxy]isoindole-1,3-dione
CID 159541249
tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
CID 131999803
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
N-tert-butyl-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 134384711

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate?
The IUPAC name of tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate (CID 157241520) is tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate.
What is the SMILES notation for tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate?
The canonical SMILES for tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate is C[C@@H](CCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate?
The InChIKey is NBPXVERAQAMDCH-UCFFOFKASA-N. The full InChI is InChI=1S/C27H34N2O8/c1-16(26(35)37-27(2,3)4)9-6-5-7-10-17(30)15-36-20-12-8-11-18-22(20)25(34)29(24(18)33)19-13-14-21(31)28-23(19)32/h8,11-12,16,19H,5-7,9-10,13-15H2,1-4H3,(H,28,31,32)/t16-,19?/m0/s1.
What are the key properties of tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate?
tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate has a molecular weight of 514.58 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate is sourced from PubChem (CID 157241520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).