tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C23H31N3O4 — CID 170979463

IUPACtert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(C3CCC(=O)NC3=O)cc1)C2
InChIInChI=1S/C23H31N3O4/c1-22(2,3)30-21(29)25-12-10-23(11-13-25)14-26(15-23)17-6-4-16(5-7-17)18-8-9-19(27)24-20(18)28/h4-7,18H,8-15H2,1-3H3,(H,24,27,28)
InChIKeyKFDRKWHVSUJTMQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 170979463) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID170979463
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(C3CCC(=O)NC3=O)cc1)C2
InChIInChI=1S/C23H31N3O4/c1-22(2,3)30-21(29)25-12-10-23(11-13-25)14-26(15-23)17-6-4-16(5-7-17)18-8-9-19(27)24-20(18)28/h4-7,18H,8-15H2,1-3H3,(H,24,27,28)
InChIKeyKFDRKWHVSUJTMQ-UHFFFAOYSA-N
XLogP3.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 170979463) is tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc(C3CCC(=O)NC3=O)cc1)C2.
What is the InChIKey of tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KFDRKWHVSUJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-22(2,3)30-21(29)25-12-10-23(11-13-25)14-26(15-23)17-6-4-16(5-7-17)18-8-9-19(27)24-20(18)28/h4-7,18H,8-15H2,1-3H3,(H,24,27,28).
What are the key properties of tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 170979463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).