2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

C12H14FNO5 — CID 117430623

IUPAC2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCOc1cc2c(c(CC(N)C(=O)O)c1F)OCCO2
InChIInChI=1S/C12H14FNO5/c1-17-8-5-9-11(19-3-2-18-9)6(10(8)13)4-7(14)12(15)16/h5,7H,2-4,14H2,1H3,(H,15,16)
InChIKeyKSAKJJLUSAGLDX-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.56
Rot. Bonds4

About 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117430623) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117430623
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCOc1cc2c(c(CC(N)C(=O)O)c1F)OCCO2
InChIInChI=1S/C12H14FNO5/c1-17-8-5-9-11(19-3-2-18-9)6(10(8)13)4-7(14)12(15)16/h5,7H,2-4,14H2,1H3,(H,15,16)
InChIKeyKSAKJJLUSAGLDX-UHFFFAOYSA-N
XLogP0.56
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

O-[(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117329921
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117494622
2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117464334
5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-ol
CID 135381377
2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117435269
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117428706
(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methanol
CID 117289027

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117430623) is 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is COc1cc2c(c(CC(N)C(=O)O)c1F)OCCO2.
What is the InChIKey of 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is KSAKJJLUSAGLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-17-8-5-9-11(19-3-2-18-9)6(10(8)13)4-7(14)12(15)16/h5,7H,2-4,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 271.24 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117430623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).