ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate

C21H34N2O5 — CID 71304229

IUPACditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
SMILESC=CCC1C(=O)N(C(=O)OC(C)(C)C)CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H34N2O5/c1-8-9-15-16(24)23(18(26)28-20(5,6)7)14-21(15)10-12-22(13-11-21)17(25)27-19(2,3)4/h8,15H,1,9-14H2,2-7H3
InChIKeyDZRZZMWVJRMUBZ-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.97
Rot. Bonds2

About ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate

ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate (PubChem CID 71304229) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
PubChem CID71304229
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nameditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
SMILESC=CCC1C(=O)N(C(=O)OC(C)(C)C)CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H34N2O5/c1-8-9-15-16(24)23(18(26)28-20(5,6)7)14-21(15)10-12-22(13-11-21)17(25)27-19(2,3)4/h8,15H,1,9-14H2,2-7H3
InChIKeyDZRZZMWVJRMUBZ-UHFFFAOYSA-N
XLogP3.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
The IUPAC name of ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate (CID 71304229) is ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
The canonical SMILES for ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate is C=CCC1C(=O)N(C(=O)OC(C)(C)C)CC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
The InChIKey is DZRZZMWVJRMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-8-9-15-16(24)23(18(26)28-20(5,6)7)14-21(15)10-12-22(13-11-21)17(25)27-19(2,3)4/h8,15H,1,9-14H2,2-7H3.
What are the key properties of ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate is sourced from PubChem (CID 71304229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).