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

C12H16FNO3 — CID 171225305

IUPACethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(OC)c1F
InChIInChI=1S/C12H16FNO3/c1-3-17-11(15)7-9(14)8-5-4-6-10(16-2)12(8)13/h4-6,9H,3,7,14H2,1-2H3/t9-/m0/s1
InChIKeyJVPICQTWZUHIEZ-VIFPVBQESA-N
MW241.26 g/mol
LogP1.79
Rot. Bonds5

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

ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate (PubChem CID 171225305) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
PubChem CID171225305
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(OC)c1F
InChIInChI=1S/C12H16FNO3/c1-3-17-11(15)7-9(14)8-5-4-6-10(16-2)12(8)13/h4-6,9H,3,7,14H2,1-2H3/t9-/m0/s1
InChIKeyJVPICQTWZUHIEZ-VIFPVBQESA-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 (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
1-(2-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl (2R)-2-amino-2-(2-fluoro-3-methoxyphenyl)acetate
CID 171225303
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate (CID 171225305) is ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate is CCOC(=O)C[C@H](N)c1cccc(OC)c1F.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate?
The InChIKey is JVPICQTWZUHIEZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-17-11(15)7-9(14)8-5-4-6-10(16-2)12(8)13/h4-6,9H,3,7,14H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate?
ethyl (3S)-3-amino-3-(2-fluoro-3-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 (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate is sourced from PubChem (CID 171225305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).