tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate

C24H31N3O7 — CID 170701570

IUPACtert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2C1=O
InChIInChI=1S/C24H31N3O7/c1-24(2,3)34-23(32)26-12-10-16(11-13-26)33-18-7-5-6-17-20(18)22(31)27(21(17)30)15(14-28)8-9-19(29)25-4/h5-7,14-16H,8-13H2,1-4H3,(H,25,29)
InChIKeyDAJASYNUENUDSL-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.15
Rot. Bonds7

About tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate (PubChem CID 170701570) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
PubChem CID170701570
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Nametert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2C1=O
InChIInChI=1S/C24H31N3O7/c1-24(2,3)34-23(32)26-12-10-16(11-13-26)33-18-7-5-6-17-20(18)22(31)27(21(17)30)15(14-28)8-9-19(29)25-4/h5-7,14-16H,8-13H2,1-4H3,(H,25,29)
InChIKeyDAJASYNUENUDSL-UHFFFAOYSA-N
XLogP2.15
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151
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CID 154689661
tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
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CID 155752229
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CID 67313124
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tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate (CID 170701570) is tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate is CNC(=O)CCC(C=O)N1C(=O)c2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2C1=O.
What is the InChIKey of tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is DAJASYNUENUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-24(2,3)34-23(32)26-12-10-16(11-13-26)33-18-7-5-6-17-20(18)22(31)27(21(17)30)15(14-28)8-9-19(29)25-4/h5-7,14-16H,8-13H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 170701570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).