ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate

C12H15F2NO3 — CID 43147898

IUPACethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H15F2NO3/c1-2-17-11(16)7-10(15)8-3-5-9(6-4-8)18-12(13)14/h3-6,10,12H,2,7,15H2,1H3
InChIKeyNFOBREVXWRUPRP-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate (PubChem CID 43147898) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
PubChem CID43147898
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H15F2NO3/c1-2-17-11(16)7-10(15)8-3-5-9(6-4-8)18-12(13)14/h3-6,10,12H,2,7,15H2,1H3
InChIKeyNFOBREVXWRUPRP-UHFFFAOYSA-N
XLogP2.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
(3S)-3-amino-3-[4-(difluoromethoxy)phenyl]propanamide
CID 29059969
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate (CID 43147898) is ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate is CCOC(=O)CC(N)c1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate?
The InChIKey is NFOBREVXWRUPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-2-17-11(16)7-10(15)8-3-5-9(6-4-8)18-12(13)14/h3-6,10,12H,2,7,15H2,1H3.
What are the key properties of ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate?
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate has a molecular weight of 259.25 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 43147898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).