3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid

C12H15NO5 — CID 117385437

IUPAC3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
SMILESCOc1cc2c(cc1C(N)CC(=O)O)OCOC2
InChIInChI=1S/C12H15NO5/c1-16-11-2-7-5-17-6-18-10(7)3-8(11)9(13)4-12(14)15/h2-3,9H,4-6,13H2,1H3,(H,14,15)
InChIKeyKENGDQALWUGHPX-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.04
Rot. Bonds4

About 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid

3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid (PubChem CID 117385437) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
PubChem CID117385437
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
SMILESCOc1cc2c(cc1C(N)CC(=O)O)OCOC2
InChIInChI=1S/C12H15NO5/c1-16-11-2-7-5-17-6-18-10(7)3-8(11)9(13)4-12(14)15/h2-3,9H,4-6,13H2,1H3,(H,14,15)
InChIKeyKENGDQALWUGHPX-UHFFFAOYSA-N
XLogP1.04
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117383604
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
1-(6-methoxy-4H-1,3-benzodioxin-7-yl)propan-2-ol
CID 117321804
2-(6-methoxy-4H-1,3-benzodioxin-7-yl)ethanol
CID 117300099
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-cyclopropyl-3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 117410129
O-[2-(6-methoxy-4H-1,3-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117323140
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid (CID 117385437) is 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid is COc1cc2c(cc1C(N)CC(=O)O)OCOC2.
What is the InChIKey of 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid?
The InChIKey is KENGDQALWUGHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-16-11-2-7-5-17-6-18-10(7)3-8(11)9(13)4-12(14)15/h2-3,9H,4-6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid?
3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 117385437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).