methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate

C11H14FNO3 — CID 171243535

IUPACmethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(F)cc1OC
InChIInChI=1S/C11H14FNO3/c1-15-10-5-7(12)3-4-8(10)9(13)6-11(14)16-2/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyIARKEYOYAFZSQQ-VIFPVBQESA-N
MW227.24 g/mol
LogP1.40
Rot. Bonds4

About methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate

methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate (PubChem CID 171243535) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
PubChem CID171243535
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Namemethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(F)cc1OC
InChIInChI=1S/C11H14FNO3/c1-15-10-5-7(12)3-4-8(10)9(13)6-11(14)16-2/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyIARKEYOYAFZSQQ-VIFPVBQESA-N
XLogP1.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
(2R)-2-amino-2-(4-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 171224919
(1S)-1-(4-fluoro-2-methoxyphenyl)propan-1-amine
CID 55253804
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
methyl (2S)-2-amino-2-(4-fluoro-2-methoxyphenyl)acetate;hydrochloride
CID 171205347
(1R)-1-(4-fluoro-2-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224876
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate (CID 171243535) is methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(F)cc1OC.
What is the InChIKey of methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
The InChIKey is IARKEYOYAFZSQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FNO3/c1-15-10-5-7(12)3-4-8(10)9(13)6-11(14)16-2/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate has a molecular weight of 227.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate is sourced from PubChem (CID 171243535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).