methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate

C13H15NO5 — CID 10879983

IUPACmethyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)OCO2)NC(C)=O
InChIInChI=1S/C13H15NO5/c1-8(15)14-10(13(16)17-2)5-9-3-4-11-12(6-9)19-7-18-11/h3-4,6,10H,5,7H2,1-2H3,(H,14,15)
InChIKeyQMBMEZXURRVWHV-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate

methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 10879983) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID10879983
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)OCO2)NC(C)=O
InChIInChI=1S/C13H15NO5/c1-8(15)14-10(13(16)17-2)5-9-3-4-11-12(6-9)19-7-18-11/h3-4,6,10H,5,7H2,1-2H3,(H,14,15)
InChIKeyQMBMEZXURRVWHV-UHFFFAOYSA-N
XLogP0.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate
CID 612631
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate (CID 10879983) is methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate is COC(=O)C(Cc1ccc2c(c1)OCO2)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is QMBMEZXURRVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)14-10(13(16)17-2)5-9-3-4-11-12(6-9)19-7-18-11/h3-4,6,10H,5,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate?
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 265.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 10879983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).