methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate

C16H16FNO3 — CID 170883557

IUPACmethyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1c(F)cccc1Oc1ccccc1
InChIInChI=1S/C16H16FNO3/c1-20-16(19)14(18)10-12-13(17)8-5-9-15(12)21-11-6-3-2-4-7-11/h2-9,14H,10,18H2,1H3
InChIKeyOLOXWJDRZQNXCN-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate

methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate (PubChem CID 170883557) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate
PubChem CID170883557
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1c(F)cccc1Oc1ccccc1
InChIInChI=1S/C16H16FNO3/c1-20-16(19)14(18)10-12-13(17)8-5-9-15(12)21-11-6-3-2-4-7-11/h2-9,14H,10,18H2,1H3
InChIKeyOLOXWJDRZQNXCN-UHFFFAOYSA-N
XLogP2.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
CID 171238482
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate
CID 87607522
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
CID 87913019
methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate
CID 131724973
methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 101254034
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
1-(2-fluoro-6-phenoxyphenyl)ethane-1,2-diamine
CID 170894788

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate (CID 170883557) is methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate is COC(=O)C(N)Cc1c(F)cccc1Oc1ccccc1.
What is the InChIKey of methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate?
The InChIKey is OLOXWJDRZQNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-20-16(19)14(18)10-12-13(17)8-5-9-15(12)21-11-6-3-2-4-7-11/h2-9,14H,10,18H2,1H3.
What are the key properties of methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate?
methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate has a molecular weight of 289.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate is sourced from PubChem (CID 170883557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).