tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate

C19H24N2O6S — CID 11429719

IUPACtert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN(S(=O)(=O)c3ccccc3)CCC2=O)C1=O
InChIInChI=1S/C19H24N2O6S/c1-18(2,3)27-17(24)21-12-10-19(16(21)23)13-20(11-9-15(19)22)28(25,26)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyNDHCRFJXWDVHPU-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.80
Rot. Bonds2

About tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 11429719) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate
PubChem CID11429719
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Nametert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN(S(=O)(=O)c3ccccc3)CCC2=O)C1=O
InChIInChI=1S/C19H24N2O6S/c1-18(2,3)27-17(24)21-12-10-19(16(21)23)13-20(11-9-15(19)22)28(25,26)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyNDHCRFJXWDVHPU-UHFFFAOYSA-N
XLogP1.80
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate (CID 11429719) is tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CN(S(=O)(=O)c3ccccc3)CCC2=O)C1=O.
What is the InChIKey of tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is NDHCRFJXWDVHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-18(2,3)27-17(24)21-12-10-19(16(21)23)13-20(11-9-15(19)22)28(25,26)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3.
What are the key properties of tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 11429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).