[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H16N2O6 — CID 4032784

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O6/c1-8-14(9(2)24-18-8)16(20)23-10(3)15(19)17-11-4-5-12-13(6-11)22-7-21-12/h4-6,10H,7H2,1-3H3,(H,17,19)
InChIKeyGGISPYRJVOOWQY-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.20
Rot. Bonds4

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 4032784) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID4032784
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O6/c1-8-14(9(2)24-18-8)16(20)23-10(3)15(19)17-11-4-5-12-13(6-11)22-7-21-12/h4-6,10H,7H2,1-3H3,(H,17,19)
InChIKeyGGISPYRJVOOWQY-UHFFFAOYSA-N
XLogP2.20
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[2-(3-Methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681597
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4790440
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
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 3933312
[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
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2083749
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2108713

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 4032784) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is GGISPYRJVOOWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-8-14(9(2)24-18-8)16(20)23-10(3)15(19)17-11-4-5-12-13(6-11)22-7-21-12/h4-6,10H,7H2,1-3H3,(H,17,19).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 4032784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).