methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

C21H33N3O5 — CID 45190249

IUPACmethyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(C1CCN(C(=O)OCC)CC1)CC2
InChIInChI=1S/C21H33N3O5/c1-4-10-24-18(25)15-17(19(26)28-3)21(24)8-13-22(14-9-21)16-6-11-23(12-7-16)20(27)29-5-2/h4,16-17H,1,5-15H2,2-3H3
InChIKeyIUXYATRXKYDRAN-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.65
Rot. Bonds5

About methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45190249) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45190249
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namemethyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(C1CCN(C(=O)OCC)CC1)CC2
InChIInChI=1S/C21H33N3O5/c1-4-10-24-18(25)15-17(19(26)28-3)21(24)8-13-22(14-9-21)16-6-11-23(12-7-16)20(27)29-5-2/h4,16-17H,1,5-15H2,2-3H3
InChIKeyIUXYATRXKYDRAN-UHFFFAOYSA-N
XLogP1.65
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45190249) is methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCN1C(=O)CC(C(=O)OC)C12CCN(C1CCN(C(=O)OCC)CC1)CC2.
What is the InChIKey of methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is IUXYATRXKYDRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-4-10-24-18(25)15-17(19(26)28-3)21(24)8-13-22(14-9-21)16-6-11-23(12-7-16)20(27)29-5-2/h4,16-17H,1,5-15H2,2-3H3.
What are the key properties of methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45190249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).