tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

C23H30N4O5 — CID 134582897

IUPACtert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN([C@]2(C)CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H30N4O5/c1-22(2,3)32-21(31)26-11-9-25(10-12-26)16-5-6-17-15(13-16)14-27(19(17)29)23(4)8-7-18(28)24-20(23)30/h5-6,13H,7-12,14H2,1-4H3,(H,24,28,30)/t23-/m1/s1
InChIKeyMJEVDFKMGHWLHQ-HSZRJFAPSA-N
MW442.52 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (PubChem CID 134582897) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
PubChem CID134582897
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Nametert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN([C@]2(C)CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H30N4O5/c1-22(2,3)32-21(31)26-11-9-25(10-12-26)16-5-6-17-15(13-16)14-27(19(17)29)23(4)8-7-18(28)24-20(23)30/h5-6,13H,7-12,14H2,1-4H3,(H,24,28,30)/t23-/m1/s1
InChIKeyMJEVDFKMGHWLHQ-HSZRJFAPSA-N
XLogP1.89
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (CID 134582897) is tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN([C@]2(C)CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The InChIKey is MJEVDFKMGHWLHQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-22(2,3)32-21(31)26-11-9-25(10-12-26)16-5-6-17-15(13-16)14-27(19(17)29)23(4)8-7-18(28)24-20(23)30/h5-6,13H,7-12,14H2,1-4H3,(H,24,28,30)/t23-/m1/s1.
What are the key properties of tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134582897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).