3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid

C12H14FNO4 — CID 117390641

IUPAC3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
SMILESCC(F)c1cc2c(c(C(N)CC(=O)O)c1)OCO2
InChIInChI=1S/C12H14FNO4/c1-6(13)7-2-8(9(14)4-11(15)16)12-10(3-7)17-5-18-12/h2-3,6,9H,4-5,14H2,1H3,(H,15,16)
InChIKeyJQFIFCCFFNACSX-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.92
Rot. Bonds4

About 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid

3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid (PubChem CID 117390641) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
PubChem CID117390641
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
SMILESCC(F)c1cc2c(c(C(N)CC(=O)O)c1)OCO2
InChIInChI=1S/C12H14FNO4/c1-6(13)7-2-8(9(14)4-11(15)16)12-10(3-7)17-5-18-12/h2-3,6,9H,4-5,14H2,1H3,(H,15,16)
InChIKeyJQFIFCCFFNACSX-UHFFFAOYSA-N
XLogP1.92
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
2-amino-2-(6-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117285168

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid?
The IUPAC name of 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid (CID 117390641) is 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid is CC(F)c1cc2c(c(C(N)CC(=O)O)c1)OCO2.
What is the InChIKey of 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid?
The InChIKey is JQFIFCCFFNACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-6(13)7-2-8(9(14)4-11(15)16)12-10(3-7)17-5-18-12/h2-3,6,9H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid?
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid is sourced from PubChem (CID 117390641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).