2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid

C12H16FNO4 — CID 175606160

IUPAC2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid
SMILESCOCOc1ccc(CC(N)(CF)C(=O)O)cc1
InChIInChI=1S/C12H16FNO4/c1-17-8-18-10-4-2-9(3-5-10)6-12(14,7-13)11(15)16/h2-5H,6-8,14H2,1H3,(H,15,16)
InChIKeyNFCUHQFBSVOYKW-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.96
Rot. Bonds7

About 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid

2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid (PubChem CID 175606160) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid
PubChem CID175606160
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid
SMILESCOCOc1ccc(CC(N)(CF)C(=O)O)cc1
InChIInChI=1S/C12H16FNO4/c1-17-8-18-10-4-2-9(3-5-10)6-12(14,7-13)11(15)16/h2-5H,6-8,14H2,1H3,(H,15,16)
InChIKeyNFCUHQFBSVOYKW-UHFFFAOYSA-N
XLogP0.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[[4-(methoxymethoxy)phenyl]methyl]butanoic acid
CID 146628259
2-amino-2-(fluoromethyl)-3-(4-hydroxyphenyl)propanoic acid
CID 11042087
1-(methoxymethoxy)-4-[2-(methoxymethoxy)-2-methylpropyl]benzene
CID 86007053
1,4-bis(methoxymethoxy)benzene
CID 542643
[4-(methoxymethoxy)phenyl]methanol
CID 11607984
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
1-(methoxymethoxy)-4-(methoxymethyl)benzene
CID 59017141
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid
CID 175897447
2-[4-(methoxymethoxy)phenyl]ethanol
CID 16638841
2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid (CID 175606160) is 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid is COCOc1ccc(CC(N)(CF)C(=O)O)cc1.
What is the InChIKey of 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
The InChIKey is NFCUHQFBSVOYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-17-8-18-10-4-2-9(3-5-10)6-12(14,7-13)11(15)16/h2-5H,6-8,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid?
2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid has a molecular weight of 257.26 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid is sourced from PubChem (CID 175606160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).