[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C20H16N2O6 — CID 2108713

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O6/c1-12-18(19(22-28-12)13-5-3-2-4-6-13)20(24)25-10-17(23)21-14-7-8-15-16(9-14)27-11-26-15/h2-9H,10-11H2,1H3,(H,21,23)
InChIKeyBBMYPEDCFVGUFL-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.17
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 2108713) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID2108713
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O6/c1-12-18(19(22-28-12)13-5-3-2-4-6-13)20(24)25-10-17(23)21-14-7-8-15-16(9-14)27-11-26-15/h2-9H,10-11H2,1H3,(H,21,23)
InChIKeyBBMYPEDCFVGUFL-UHFFFAOYSA-N
XLogP3.17
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4032784
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4790440
N-1,3-benzodioxol-5-yl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 5085061
[1-(1,3-Benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16305627
N-(1,3-benzodioxol-5-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 690908
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamide
CID 1022785
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2448238
N-(1,3-benzodioxol-5-yl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzamide
CID 2476997
[2-[(2,2-Difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2549881
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 3933312
[2-(4-Methoxyanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 5243996
N-(1,3-benzodioxol-5-yl)-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 2552402

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 2108713) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is BBMYPEDCFVGUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-12-18(19(22-28-12)13-5-3-2-4-6-13)20(24)25-10-17(23)21-14-7-8-15-16(9-14)27-11-26-15/h2-9H,10-11H2,1H3,(H,21,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2108713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).