methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C21H26N2O6 — CID 45234982

IUPACmethyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCN1C(=O)CC(C(=O)OC)C12CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C21H26N2O6/c1-3-23-19(25)12-15(20(26)27-2)21(23)6-8-22(9-7-21)18(24)11-14-4-5-16-17(10-14)29-13-28-16/h4-5,10,15H,3,6-9,11-13H2,1-2H3
InChIKeyIQPYNSKDNUSYSD-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.36
Rot. Bonds4

About methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45234982) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45234982
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namemethyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCN1C(=O)CC(C(=O)OC)C12CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C21H26N2O6/c1-3-23-19(25)12-15(20(26)27-2)21(23)6-8-22(9-7-21)18(24)11-14-4-5-16-17(10-14)29-13-28-16/h4-5,10,15H,3,6-9,11-13H2,1-2H3
InChIKeyIQPYNSKDNUSYSD-UHFFFAOYSA-N
XLogP1.36
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45234982) is methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is CCN1C(=O)CC(C(=O)OC)C12CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is IQPYNSKDNUSYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-3-23-19(25)12-15(20(26)27-2)21(23)6-8-22(9-7-21)18(24)11-14-4-5-16-17(10-14)29-13-28-16/h4-5,10,15H,3,6-9,11-13H2,1-2H3.
What are the key properties of methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45234982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).