methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate

C10H11ClFNO2 — CID 103694392

IUPACmethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2/c1-15-10(14)5-9(13)7-3-2-6(12)4-8(7)11/h2-4,9H,5,13H2,1H3/t9-/m1/s1
InChIKeyLXEQXJVYZQZSDE-SECBINFHSA-N
MW231.65 g/mol
LogP2.04
Rot. Bonds3

About methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate

methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate (PubChem CID 103694392) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
PubChem CID103694392
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Namemethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2/c1-15-10(14)5-9(13)7-3-2-6(12)4-8(7)11/h2-4,9H,5,13H2,1H3/t9-/m1/s1
InChIKeyLXEQXJVYZQZSDE-SECBINFHSA-N
XLogP2.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
CID 171250563
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
methyl 3-(2-chloro-5-fluorophenyl)butanoate
CID 171372743
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171253992

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate (CID 103694392) is methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate is COC(=O)C[C@@H](N)c1ccc(F)cc1Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate?
The InChIKey is LXEQXJVYZQZSDE-SECBINFHSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-15-10(14)5-9(13)7-3-2-6(12)4-8(7)11/h2-4,9H,5,13H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate?
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate has a molecular weight of 231.65 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate is sourced from PubChem (CID 103694392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).