2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid

C12H16FNO3 — CID 106490477

IUPAC2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
SMILESCCOCC(CN)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H16FNO3/c1-2-17-8-12(7-14,11(15)16)9-4-3-5-10(13)6-9/h3-6H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyNCFAKCJJZWRZPW-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.14
Rot. Bonds6

About 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid

2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid (PubChem CID 106490477) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
PubChem CID106490477
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
SMILESCCOCC(CN)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H16FNO3/c1-2-17-8-12(7-14,11(15)16)9-4-3-5-10(13)6-9/h3-6H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyNCFAKCJJZWRZPW-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

2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
CID 106490409
2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
CID 106490428
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoic acid
CID 106490422
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
ethyl 2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 106490266
2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid
CID 106489363

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid (CID 106490477) is 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid is CCOCC(CN)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid?
The InChIKey is NCFAKCJJZWRZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-17-8-12(7-14,11(15)16)9-4-3-5-10(13)6-9/h3-6H,2,7-8,14H2,1H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid?
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic 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)-3-ethoxy-2-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 106490477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).