methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate

C11H11ClF3NO2 — CID 171238216

IUPACmethyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](N)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO2/c1-18-10(17)9(16)5-6-2-3-7(8(12)4-6)11(13,14)15/h2-4,9H,5,16H2,1H3/t9-/m1/s1
InChIKeyFMQHHHBMLSWAHJ-SECBINFHSA-N
MW281.66 g/mol
LogP2.40
Rot. Bonds3

About methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate

methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 171238216) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
PubChem CID171238216
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Namemethyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](N)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO2/c1-18-10(17)9(16)5-6-2-3-7(8(12)4-6)11(13,14)15/h2-4,9H,5,16H2,1H3/t9-/m1/s1
InChIKeyFMQHHHBMLSWAHJ-SECBINFHSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
CID 171238463
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 165488514
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170883863
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate (CID 171238216) is methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](N)Cc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is FMQHHHBMLSWAHJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-18-10(17)9(16)5-6-2-3-7(8(12)4-6)11(13,14)15/h2-4,9H,5,16H2,1H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 281.66 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171238216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).