2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid

C12H16FNO3 — CID 106490625

IUPAC2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid
SMILESCOCCC(CN)(C(=O)O)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-17-7-6-12(8-14,11(15)16)9-4-2-3-5-10(9)13/h2-5H,6-8,14H2,1H3,(H,15,16)
InChIKeyTXEZNLJEMFUITM-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.14
Rot. Bonds6

About 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid

2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid (PubChem CID 106490625) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid
PubChem CID106490625
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid
SMILESCOCCC(CN)(C(=O)O)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-17-7-6-12(8-14,11(15)16)9-4-2-3-5-10(9)13/h2-5H,6-8,14H2,1H3,(H,15,16)
InChIKeyTXEZNLJEMFUITM-UHFFFAOYSA-N
XLogP1.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-3-Amino-2-phenylpropionic acid
CID 10964866
Methyl 3-amino-2-phenylpropanoate hydrochloride
CID 42614489
3-Amino-2-phenylpropanoic acid hydrochloride
CID 12697489
Bisnortilidin
CID 521475
Ethyl 3-amino-2-phenylpropanoate hydrochloride
CID 15915818
3-Amino-2-(4-fluoro-phenyl)-propionic acid hydrochloride
CID 121237616
Methyl 2-(aminomethyl)-2-phenylbutanoate hydrochloride
CID 121553480
Bisnortilidine
CID 92859641
Ethyl 3-amino-2-phenylpropanoate
CID 343704
(1R,2S)-rel-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester; trans-(+/-)-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester
CID 162740
Methyl 3-amino-2-methyl-2-phenylpropanoate hydrochloride
CID 75525676
Methyl3-amino-1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 115033824

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid (CID 106490625) is 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid is COCCC(CN)(C(=O)O)c1ccccc1F.
What is the InChIKey of 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid?
The InChIKey is TXEZNLJEMFUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-17-7-6-12(8-14,11(15)16)9-4-2-3-5-10(9)13/h2-5H,6-8,14H2,1H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid?
2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid is sourced from PubChem (CID 106490625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).