ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

C18H18F3NO3 — CID 154815468

IUPACethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO3/c1-2-24-17(23)11-16(22)14-5-3-12(4-6-14)13-7-9-15(10-8-13)25-18(19,20)21/h3-10,16H,2,11,22H2,1H3/t16-/m0/s1
InChIKeyWGXRHRWPHCNZLH-INIZCTEOSA-N
MW353.34 g/mol
LogP4.21
Rot. Bonds6

About ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (PubChem CID 154815468) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
PubChem CID154815468
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Nameethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO3/c1-2-24-17(23)11-16(22)14-5-3-12(4-6-14)13-7-9-15(10-8-13)25-18(19,20)21/h3-10,16H,2,11,22H2,1H3/t16-/m0/s1
InChIKeyWGXRHRWPHCNZLH-INIZCTEOSA-N
XLogP4.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (CID 154815468) is ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is CCOC(=O)C[C@H](N)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The InChIKey is WGXRHRWPHCNZLH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-2-24-17(23)11-16(22)14-5-3-12(4-6-14)13-7-9-15(10-8-13)25-18(19,20)21/h3-10,16H,2,11,22H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate has a molecular weight of 353.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is sourced from PubChem (CID 154815468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).