3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

C12H15NO4 — CID 117346382

IUPAC3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1ccc(C(CN)C(=O)O)c2c1OCCO2
InChIInChI=1S/C12H15NO4/c1-7-2-3-8(9(6-13)12(14)15)11-10(7)16-4-5-17-11/h2-3,9H,4-6,13H2,1H3,(H,14,15)
InChIKeyPMNRSWOMGOKDOW-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.89
Rot. Bonds3

About 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117346382) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117346382
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1ccc(C(CN)C(=O)O)c2c1OCCO2
InChIInChI=1S/C12H15NO4/c1-7-2-3-8(9(6-13)12(14)15)11-10(7)16-4-5-17-11/h2-3,9H,4-6,13H2,1H3,(H,14,15)
InChIKeyPMNRSWOMGOKDOW-UHFFFAOYSA-N
XLogP0.89
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346381
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
CID 117431959
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
CID 117335337
8-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 12621940
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
CID 117296257

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117346382) is 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is Cc1ccc(C(CN)C(=O)O)c2c1OCCO2.
What is the InChIKey of 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is PMNRSWOMGOKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-2-3-8(9(6-13)12(14)15)11-10(7)16-4-5-17-11/h2-3,9H,4-6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117346382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).