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

C16H17N3O6 — CID 25441478

IUPAC[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)N[C@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O6/c1-8(10-3-4-11-12(5-10)24-7-23-11)18-13(20)6-22-16(21)14-9(2)19-25-15(14)17/h3-5,8H,6-7,17H2,1-2H3,(H,18,20)/t8-/m1/s1
InChIKeyIUDMKMSMAXDURF-MRVPVSSYSA-N
MW347.33 g/mol
LogP1.33
Rot. Bonds5

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

[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 25441478) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID25441478
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)N[C@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O6/c1-8(10-3-4-11-12(5-10)24-7-23-11)18-13(20)6-22-16(21)14-9(2)19-25-15(14)17/h3-5,8H,6-7,17H2,1-2H3,(H,18,20)/t8-/m1/s1
InChIKeyIUDMKMSMAXDURF-MRVPVSSYSA-N
XLogP1.33
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634765
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500565
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 40953167
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 25441478) is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is Cc1noc(N)c1C(=O)OCC(=O)N[C@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is IUDMKMSMAXDURF-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-8(10-3-4-11-12(5-10)24-7-23-11)18-13(20)6-22-16(21)14-9(2)19-25-15(14)17/h3-5,8H,6-7,17H2,1-2H3,(H,18,20)/t8-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 25441478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).