propyl 3-amino-3-(3,4-difluorophenyl)propanoate

C12H15F2NO2 — CID 121412436

IUPACpropyl 3-amino-3-(3,4-difluorophenyl)propanoate
SMILESCCCOC(=O)CC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-2-5-17-12(16)7-11(15)8-3-4-9(13)10(14)6-8/h3-4,6,11H,2,5,7,15H2,1H3
InChIKeyUOUOSADDTKJFBU-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.31
Rot. Bonds5

About propyl 3-amino-3-(3,4-difluorophenyl)propanoate

propyl 3-amino-3-(3,4-difluorophenyl)propanoate (PubChem CID 121412436) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is propyl 3-amino-3-(3,4-difluorophenyl)propanoate.

Molecular Properties

Compound Namepropyl 3-amino-3-(3,4-difluorophenyl)propanoate
PubChem CID121412436
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namepropyl 3-amino-3-(3,4-difluorophenyl)propanoate
SMILESCCCOC(=O)CC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-2-5-17-12(16)7-11(15)8-3-4-9(13)10(14)6-8/h3-4,6,11H,2,5,7,15H2,1H3
InChIKeyUOUOSADDTKJFBU-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
propyl 3-amino-3-(4-ethylphenyl)propanoate
CID 23109989
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
(3,4-difluorophenyl)-(4-propoxyphenyl)methanamine
CID 62796286

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-3-(3,4-difluorophenyl)propanoate?
The IUPAC name of propyl 3-amino-3-(3,4-difluorophenyl)propanoate (CID 121412436) is propyl 3-amino-3-(3,4-difluorophenyl)propanoate.
What is the SMILES notation for propyl 3-amino-3-(3,4-difluorophenyl)propanoate?
The canonical SMILES for propyl 3-amino-3-(3,4-difluorophenyl)propanoate is CCCOC(=O)CC(N)c1ccc(F)c(F)c1.
What is the InChIKey of propyl 3-amino-3-(3,4-difluorophenyl)propanoate?
The InChIKey is UOUOSADDTKJFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-5-17-12(16)7-11(15)8-3-4-9(13)10(14)6-8/h3-4,6,11H,2,5,7,15H2,1H3.
What are the key properties of propyl 3-amino-3-(3,4-difluorophenyl)propanoate?
propyl 3-amino-3-(3,4-difluorophenyl)propanoate has a molecular weight of 243.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-3-(3,4-difluorophenyl)propanoate is sourced from PubChem (CID 121412436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).