N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide

C12H15NO4 — CID 35079410

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-8(13-12(14)6-15-2)9-3-4-10-11(5-9)17-7-16-10/h3-5,8H,6-7H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyZDTAUCABGGVFOF-QMMMGPOBSA-N
MW237.25 g/mol
LogP1.24
Rot. Bonds4

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide (PubChem CID 35079410) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
PubChem CID35079410
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-8(13-12(14)6-15-2)9-3-4-10-11(5-9)17-7-16-10/h3-5,8H,6-7H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyZDTAUCABGGVFOF-QMMMGPOBSA-N
XLogP1.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
[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] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8604827
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide (CID 35079410) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide is COCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide?
The InChIKey is ZDTAUCABGGVFOF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(13-12(14)6-15-2)9-3-4-10-11(5-9)17-7-16-10/h3-5,8H,6-7H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide has a molecular weight of 237.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide is sourced from PubChem (CID 35079410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).