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

C21H21NO6 — CID 33282498

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1O
InChIInChI=1S/C21H21NO6/c1-13-4-5-14(10-16(13)23)20(25)26-12-19(24)22-15-6-7-17-18(11-15)28-21(27-17)8-2-3-9-21/h4-7,10-11,23H,2-3,8-9,12H2,1H3,(H,22,24)
InChIKeyYPYLLJLJYCNKEZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.54
Rot. Bonds4

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

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate (PubChem CID 33282498) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
PubChem CID33282498
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1O
InChIInChI=1S/C21H21NO6/c1-13-4-5-14(10-16(13)23)20(25)26-12-19(24)22-15-6-7-17-18(11-15)28-21(27-17)8-2-3-9-21/h4-7,10-11,23H,2-3,8-9,12H2,1H3,(H,22,24)
InChIKeyYPYLLJLJYCNKEZ-UHFFFAOYSA-N
XLogP3.54
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 5-fluoro-2-methylbenzoate
CID 37237440
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate
CID 33240471
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16558786
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
CID 7522782
2-(3,4-dimethylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 26173911
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 1H-pyrrole-2-carboxylate
CID 8550641
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
CID 31657028
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7522603

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate (CID 33282498) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1O.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate?
The InChIKey is YPYLLJLJYCNKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-13-4-5-14(10-16(13)23)20(25)26-12-19(24)22-15-6-7-17-18(11-15)28-21(27-17)8-2-3-9-21/h4-7,10-11,23H,2-3,8-9,12H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate has a molecular weight of 383.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxy-4-methylbenzoate is sourced from PubChem (CID 33282498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).