ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate

C12H16FNO3 — CID 165347738

IUPACethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(OC)cc1F
InChIInChI=1S/C12H16FNO3/c1-3-17-12(15)7-11(14)9-5-4-8(16-2)6-10(9)13/h4-6,11H,3,7,14H2,1-2H3
InChIKeyKENQBXUDSHKWTQ-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.79
Rot. Bonds5

About ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate

ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate (PubChem CID 165347738) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
PubChem CID165347738
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(OC)cc1F
InChIInChI=1S/C12H16FNO3/c1-3-17-12(15)7-11(14)9-5-4-8(16-2)6-10(9)13/h4-6,11H,3,7,14H2,1-2H3
InChIKeyKENQBXUDSHKWTQ-UHFFFAOYSA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
CID 60861338
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
3-ethoxy-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 103397334

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate (CID 165347738) is ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate is CCOC(=O)CC(N)c1ccc(OC)cc1F.
What is the InChIKey of ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate?
The InChIKey is KENQBXUDSHKWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-17-12(15)7-11(14)9-5-4-8(16-2)6-10(9)13/h4-6,11H,3,7,14H2,1-2H3.
What are the key properties of ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate?
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate has a molecular weight of 241.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 165347738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).