[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate

C21H21NO7 — CID 7522782

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C21H21NO7/c23-14-5-6-15(16(24)11-14)20(26)27-12-19(25)22-13-4-7-17-18(10-13)29-21(28-17)8-2-1-3-9-21/h4-7,10-11,23-24H,1-3,8-9,12H2,(H,22,25)
InChIKeyHMRCINAEVGQOTR-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.32
Rot. Bonds4

About [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate (PubChem CID 7522782) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
PubChem CID7522782
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C21H21NO7/c23-14-5-6-15(16(24)11-14)20(26)27-12-19(25)22-13-4-7-17-18(10-13)29-21(28-17)8-2-1-3-9-21/h4-7,10-11,23-24H,1-3,8-9,12H2,(H,22,25)
InChIKeyHMRCINAEVGQOTR-UHFFFAOYSA-N
XLogP3.32
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
CID 33282498
[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'-cyclohexane]-5-ylamino)ethyl] 1H-pyrrole-2-carboxylate
CID 8550641
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
[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-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536566
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755
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] 2-hydroxybenzoate
CID 7484674
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate (CID 7522782) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate is O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate?
The InChIKey is HMRCINAEVGQOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c23-14-5-6-15(16(24)11-14)20(26)27-12-19(25)22-13-4-7-17-18(10-13)29-21(28-17)8-2-1-3-9-21/h4-7,10-11,23-24H,1-3,8-9,12H2,(H,22,25).
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate has a molecular weight of 399.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 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'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 7522782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).