methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate

C12H14FNO4 — CID 170883507

IUPACmethyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
SMILESCOC(=O)C(N)Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C12H14FNO4/c1-16-12(15)10(14)4-7-2-9(13)3-8-5-17-6-18-11(7)8/h2-3,10H,4-6,14H2,1H3
InChIKeyDVAALHWMIYQPRD-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.74
Rot. Bonds3

About methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate

methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate (PubChem CID 170883507) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
PubChem CID170883507
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Namemethyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
SMILESCOC(=O)C(N)Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C12H14FNO4/c1-16-12(15)10(14)4-7-2-9(13)3-8-5-17-6-18-11(7)8/h2-3,10H,4-6,14H2,1H3
InChIKeyDVAALHWMIYQPRD-UHFFFAOYSA-N
XLogP0.74
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate
CID 2815763
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2811101
(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 94669794

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate (CID 170883507) is methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate is COC(=O)C(N)Cc1cc(F)cc2c1OCOC2.
What is the InChIKey of methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate?
The InChIKey is DVAALHWMIYQPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-16-12(15)10(14)4-7-2-9(13)3-8-5-17-6-18-11(7)8/h2-3,10H,4-6,14H2,1H3.
What are the key properties of methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate?
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate has a molecular weight of 255.24 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate is sourced from PubChem (CID 170883507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).