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

C17H17F2NO2 — CID 140935831

IUPACethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H17F2NO2/c1-2-22-17(21)10-16(20)13-5-3-4-11(8-13)12-6-7-14(18)15(19)9-12/h3-9,16H,2,10,20H2,1H3/t16-/m0/s1
InChIKeyLSGNZGLPXDNEMU-INIZCTEOSA-N
MW305.32 g/mol
LogP3.58
Rot. Bonds5

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

ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate (PubChem CID 140935831) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
PubChem CID140935831
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Nameethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H17F2NO2/c1-2-22-17(21)10-16(20)13-5-3-4-11(8-13)12-6-7-14(18)15(19)9-12/h3-9,16H,2,10,20H2,1H3/t16-/m0/s1
InChIKeyLSGNZGLPXDNEMU-INIZCTEOSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl (3S)-3-amino-3-[3-(2,3-difluorophenyl)phenyl]propanoate
CID 140935410
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
CID 140935860
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
ethyl 3-amino-3-[3-(2-methoxyphenyl)phenyl]propanoate
CID 175002076
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
propyl 3-amino-3-(3,4-difluorophenyl)propanoate
CID 121412436
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate (CID 140935831) is ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate is CCOC(=O)C[C@H](N)c1cccc(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate?
The InChIKey is LSGNZGLPXDNEMU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-2-22-17(21)10-16(20)13-5-3-4-11(8-13)12-6-7-14(18)15(19)9-12/h3-9,16H,2,10,20H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate?
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate has a molecular weight of 305.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate is sourced from PubChem (CID 140935831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).