tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate

C22H27N3O6 — CID 123371593

IUPACtert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCNC(=O)CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(30)15-9-6-12-23-17(26)11-10-16(18(27)24-15)25-19(28)13-7-4-5-8-14(13)20(25)29/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUMKVTCSISTUYEP-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.17
Rot. Bonds2

About tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate

tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate (PubChem CID 123371593) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate
PubChem CID123371593
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nametert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCNC(=O)CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(30)15-9-6-12-23-17(26)11-10-16(18(27)24-15)25-19(28)13-7-4-5-8-14(13)20(25)29/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUMKVTCSISTUYEP-UHFFFAOYSA-N
XLogP1.17
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
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 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate?
The IUPAC name of tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate (CID 123371593) is tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate.
What is the SMILES notation for tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate?
The canonical SMILES for tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate is CC(C)(C)OC(=O)C1CCCNC(=O)CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.
What is the InChIKey of tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate?
The InChIKey is UMKVTCSISTUYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-22(2,3)31-21(30)15-9-6-12-23-17(26)11-10-16(18(27)24-15)25-19(28)13-7-4-5-8-14(13)20(25)29/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate?
tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate is sourced from PubChem (CID 123371593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).