methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate

C12H15ClFNO2 — CID 171240640

IUPACmethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)10(15)8-5-4-7(13)6-9(8)14/h4-6,10H,15H2,1-3H3/t10-/m1/s1
InChIKeyXCIUEZPCKPPGQP-SNVBAGLBSA-N
MW259.71 g/mol
LogP2.68
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 171240640) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID171240640
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)10(15)8-5-4-7(13)6-9(8)14/h4-6,10H,15H2,1-3H3/t10-/m1/s1
InChIKeyXCIUEZPCKPPGQP-SNVBAGLBSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
methyl (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251028
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate
CID 171249376
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate (CID 171240640) is methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1ccc(Cl)cc1F.
What is the InChIKey of methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is XCIUEZPCKPPGQP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)10(15)8-5-4-7(13)6-9(8)14/h4-6,10H,15H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 259.71 g/mol, XLogP of 2.68, 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-2-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171240640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).