ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride

C11H14Cl2FNO2 — CID 171202939

IUPACethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(Cl)cc1F.Cl
InChIInChI=1S/C11H13ClFNO2.ClH/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m1./s1
InChIKeyJJHRWHOBHSDXIF-HNCPQSOCSA-N
MW282.14 g/mol
LogP2.85
Rot. Bonds4

About ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride (PubChem CID 171202939) has the molecular formula C11H14Cl2FNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
PubChem CID171202939
Molecular FormulaC11H14Cl2FNO2
Molecular Weight282.14 g/mol
Exact Mass281.04
IUPAC Nameethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(Cl)cc1F.Cl
InChIInChI=1S/C11H13ClFNO2.ClH/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m1./s1
InChIKeyJJHRWHOBHSDXIF-HNCPQSOCSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide
CID 104980078
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride (CID 171202939) is ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1ccc(Cl)cc1F.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride?
The InChIKey is JJHRWHOBHSDXIF-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H13ClFNO2.ClH/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride has a molecular weight of 282.14 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171202939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).