ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride

C15H23ClFNO3 — CID 171251861

IUPACethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(C(C)C)ccc1OC.Cl
InChIInChI=1S/C15H22FNO3.ClH/c1-5-20-15(18)13(16)14(17)11-8-10(9(2)3)6-7-12(11)19-4;/h6-9,13-14H,5,17H2,1-4H3;1H/t13?,14-;/m0./s1
InChIKeyWTHWNCUFEVDTTA-IJDFPQMLSA-N
MW319.80 g/mol
LogP3.14
Rot. Bonds6

About ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride (PubChem CID 171251861) has the molecular formula C15H23ClFNO3 and a molecular weight of 319.80 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
PubChem CID171251861
Molecular FormulaC15H23ClFNO3
Molecular Weight319.80 g/mol
Exact Mass319.14
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(C(C)C)ccc1OC.Cl
InChIInChI=1S/C15H22FNO3.ClH/c1-5-20-15(18)13(16)14(17)11-8-10(9(2)3)6-7-12(11)19-4;/h6-9,13-14H,5,17H2,1-4H3;1H/t13?,14-;/m0./s1
InChIKeyWTHWNCUFEVDTTA-IJDFPQMLSA-N
XLogP3.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
CID 171250049
ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248322
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride (CID 171251861) is ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cc(C(C)C)ccc1OC.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride?
The InChIKey is WTHWNCUFEVDTTA-IJDFPQMLSA-N. The full InChI is InChI=1S/C15H22FNO3.ClH/c1-5-20-15(18)13(16)14(17)11-8-10(9(2)3)6-7-12(11)19-4;/h6-9,13-14H,5,17H2,1-4H3;1H/t13?,14-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride has a molecular weight of 319.80 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171251861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).