ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride

C11H14Cl2FNO2 — CID 171246111

IUPACethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C11H13ClFNO2.ClH/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7;/h3-6,9-10H,2,14H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyWRSXSKSVBYZHOM-FTCYEJDNSA-N
MW282.14 g/mol
LogP2.66
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171246111) has the molecular formula C11H14Cl2FNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171246111
Molecular FormulaC11H14Cl2FNO2
Molecular Weight282.14 g/mol
Exact Mass281.04
IUPAC Nameethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C11H13ClFNO2.ClH/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7;/h3-6,9-10H,2,14H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyWRSXSKSVBYZHOM-FTCYEJDNSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
CID 171249950
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
propyl 2-(3-chlorophenyl)-2-fluoroacetate
CID 74325018
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride (CID 171246111) is ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cccc(Cl)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is WRSXSKSVBYZHOM-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H13ClFNO2.ClH/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7;/h3-6,9-10H,2,14H2,1H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 282.14 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171246111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).