2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate

C20H32N3O5+ — CID 1032853

IUPAC2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate
SMILESCC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)CN3CCCC3=O)CC2)C1=O
InChIInChI=1S/C20H32N3O5/c1-15(2)22-17(25)13-20(19(22)27)6-9-23(3,10-7-20)11-12-28-18(26)14-21-8-4-5-16(21)24/h15H,4-14H2,1-3H3/q+1
InChIKeyOHQYTVSOZJXFLM-UHFFFAOYSA-N
MW394.49 g/mol
LogP0.55
Rot. Bonds6

About 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate

2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate (PubChem CID 1032853) has the molecular formula C20H32N3O5+ and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Name2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate
PubChem CID1032853
Molecular FormulaC20H32N3O5+
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate
SMILESCC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)CN3CCCC3=O)CC2)C1=O
InChIInChI=1S/C20H32N3O5/c1-15(2)22-17(25)13-20(19(22)27)6-9-23(3,10-7-20)11-12-28-18(26)14-21-8-4-5-16(21)24/h15H,4-14H2,1-3H3/q+1
InChIKeyOHQYTVSOZJXFLM-UHFFFAOYSA-N
XLogP0.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate?
The IUPAC name of 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate (CID 1032853) is 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate.
What is the SMILES notation for 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate?
The canonical SMILES for 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate is CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)CN3CCCC3=O)CC2)C1=O.
What is the InChIKey of 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate?
The InChIKey is OHQYTVSOZJXFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N3O5/c1-15(2)22-17(25)13-20(19(22)27)6-9-23(3,10-7-20)11-12-28-18(26)14-21-8-4-5-16(21)24/h15H,4-14H2,1-3H3/q+1.
What are the key properties of 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate?
2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate has a molecular weight of 394.49 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-1,3-dioxo-2-propan-2-yl-2-aza-8-azoniaspiro[4.5]decan-8-yl)ethyl 2-(2-oxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 1032853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).