methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate

C10H11ClFNO2 — CID 78974753

IUPACmethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H11ClFNO2/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9H,5,13H2,1H3/t9-/m0/s1
InChIKeyRBFNBHWANRSGPG-VIFPVBQESA-N
MW231.65 g/mol
LogP2.04
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate

methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate (PubChem CID 78974753) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
PubChem CID78974753
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Namemethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H11ClFNO2/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9H,5,13H2,1H3/t9-/m0/s1
InChIKeyRBFNBHWANRSGPG-VIFPVBQESA-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 (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate (CID 78974753) is methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate is COC(=O)C[C@H](N)c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
The InChIKey is RBFNBHWANRSGPG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate?
methyl (3S)-3-amino-3-(4-chloro-3-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 (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate is sourced from PubChem (CID 78974753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).