[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate

C19H22N2O6 — CID 42916006

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
SMILESCc1noc(C)c1CCC(=O)OC(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O6/c1-11-15(12(2)27-21-11)5-7-18(22)26-13(3)19(23)20-9-14-4-6-16-17(8-14)25-10-24-16/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,20,23)
InChIKeyFXYPOMLZQBSJOT-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.20
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate (PubChem CID 42916006) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
PubChem CID42916006
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
SMILESCc1noc(C)c1CCC(=O)OC(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O6/c1-11-15(12(2)27-21-11)5-7-18(22)26-13(3)19(23)20-9-14-4-6-16-17(8-14)25-10-24-16/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,20,23)
InChIKeyFXYPOMLZQBSJOT-UHFFFAOYSA-N
XLogP2.20
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654505
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841816
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984254
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate (CID 42916006) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate is Cc1noc(C)c1CCC(=O)OC(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
The InChIKey is FXYPOMLZQBSJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11-15(12(2)27-21-11)5-7-18(22)26-13(3)19(23)20-9-14-4-6-16-17(8-14)25-10-24-16/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,20,23).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate has a molecular weight of 374.39 g/mol, XLogP of 2.20, 7 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-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate is sourced from PubChem (CID 42916006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).