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

C16H16N2O6 — CID 4790440

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O6/c1-3-11-15(9(2)24-18-11)16(20)21-7-14(19)17-10-4-5-12-13(6-10)23-8-22-12/h4-6H,3,7-8H2,1-2H3,(H,17,19)
InChIKeyLCDVJGZNTZRUIP-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.07
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 4790440) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID4790440
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O6/c1-3-11-15(9(2)24-18-11)16(20)21-7-14(19)17-10-4-5-12-13(6-10)23-8-22-12/h4-6H,3,7-8H2,1-2H3,(H,17,19)
InChIKeyLCDVJGZNTZRUIP-UHFFFAOYSA-N
XLogP2.07
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-Methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681597
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4032784
N-(benzo[d][1,3]dioxol-5-yl)-2-(3,5-dimethylisoxazol-4-yl)acetamide
CID 9437284
[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
[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
[1-(2-Methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 24688051
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] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 4790440) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is LCDVJGZNTZRUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-3-11-15(9(2)24-18-11)16(20)21-7-14(19)17-10-4-5-12-13(6-10)23-8-22-12/h4-6H,3,7-8H2,1-2H3,(H,17,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 2.07, 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] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 4790440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).