ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate

C12H13ClF3NO3 — CID 140815184

IUPACethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C12H13ClF3NO3/c1-2-19-10(18)6-8(17)11-7(13)4-3-5-9(11)20-12(14,15)16/h3-5,8H,2,6,17H2,1H3/t8-/m1/s1
InChIKeyZHDWSYJAGOAIMA-MRVPVSSYSA-N
MW311.69 g/mol
LogP3.19
Rot. Bonds5

About ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate

ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate (PubChem CID 140815184) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
PubChem CID140815184
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Nameethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C12H13ClF3NO3/c1-2-19-10(18)6-8(17)11-7(13)4-3-5-9(11)20-12(14,15)16/h3-5,8H,2,6,17H2,1H3/t8-/m1/s1
InChIKeyZHDWSYJAGOAIMA-MRVPVSSYSA-N
XLogP3.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
ethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171235294
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783
methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243050
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate
CID 103233505

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate (CID 140815184) is ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)C[C@@H](N)c1c(Cl)cccc1OC(F)(F)F.
What is the InChIKey of ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is ZHDWSYJAGOAIMA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-2-19-10(18)6-8(17)11-7(13)4-3-5-9(11)20-12(14,15)16/h3-5,8H,2,6,17H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate?
ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 311.69 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 140815184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).