ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride

C13H16ClFN2O4 — CID 171258396

IUPACethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(C#N)ccc(OC)c1O.Cl
InChIInChI=1S/C13H15FN2O4.ClH/c1-3-20-13(18)10(14)11(16)9-7(6-15)4-5-8(19-2)12(9)17;/h4-5,10-11,17H,3,16H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyFCMHUTLIUYDTBO-GQNCZFCYSA-N
MW318.73 g/mol
LogP1.60
Rot. Bonds5

About ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171258396) has the molecular formula C13H16ClFN2O4 and a molecular weight of 318.73 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171258396
Molecular FormulaC13H16ClFN2O4
Molecular Weight318.73 g/mol
Exact Mass318.08
IUPAC Nameethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(C#N)ccc(OC)c1O.Cl
InChIInChI=1S/C13H15FN2O4.ClH/c1-3-20-13(18)10(14)11(16)9-7(6-15)4-5-8(19-2)12(9)17;/h4-5,10-11,17H,3,16H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyFCMHUTLIUYDTBO-GQNCZFCYSA-N
XLogP1.60
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171254156
ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate
CID 171254155
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171257912
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
CID 171258349
2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
CID 131455421
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
CID 171245066
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride (CID 171258396) is ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1c(C#N)ccc(OC)c1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is FCMHUTLIUYDTBO-GQNCZFCYSA-N. The full InChI is InChI=1S/C13H15FN2O4.ClH/c1-3-20-13(18)10(14)11(16)9-7(6-15)4-5-8(19-2)12(9)17;/h4-5,10-11,17H,3,16H2,1-2H3;1H/t10?,11-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 318.73 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171258396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).