[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate

C24H25NO7 — CID 31657028

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1
InChIInChI=1S/C24H25NO7/c1-16(26)17-4-7-19(8-5-17)29-13-10-23(28)30-15-22(27)25-18-6-9-20-21(14-18)32-24(31-20)11-2-3-12-24/h4-9,14H,2-3,10-13,15H2,1H3,(H,25,27)
InChIKeyBLHKMBSHGRLUCK-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.88
Rot. Bonds8

About [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate (PubChem CID 31657028) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
PubChem CID31657028
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1
InChIInChI=1S/C24H25NO7/c1-16(26)17-4-7-19(8-5-17)29-13-10-23(28)30-15-22(27)25-18-6-9-20-21(14-18)32-24(31-20)11-2-3-12-24/h4-9,14H,2-3,10-13,15H2,1H3,(H,25,27)
InChIKeyBLHKMBSHGRLUCK-UHFFFAOYSA-N
XLogP3.88
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate with MolForge

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18271731
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(4-fluorophenoxy)acetate
CID 9458342
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654142
2-(3,4-dimethylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 26173911
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7522603
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 5008005
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
CID 33282498
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695808
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate (CID 31657028) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate?
The InChIKey is BLHKMBSHGRLUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-16(26)17-4-7-19(8-5-17)29-13-10-23(28)30-15-22(27)25-18-6-9-20-21(14-18)32-24(31-20)11-2-3-12-24/h4-9,14H,2-3,10-13,15H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate has a molecular weight of 439.46 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 31657028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).