ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate

C13H18FNO3 — CID 79849313

IUPACethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-4-18-12(16)8-13(2,15)9-5-6-11(17-3)10(14)7-9/h5-7H,4,8,15H2,1-3H3
InChIKeyCMWKRCZUHYRMID-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.96
Rot. Bonds5

About ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate

ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate (PubChem CID 79849313) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate
PubChem CID79849313
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nameethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-4-18-12(16)8-13(2,15)9-5-6-11(17-3)10(14)7-9/h5-7H,4,8,15H2,1-3H3
InChIKeyCMWKRCZUHYRMID-UHFFFAOYSA-N
XLogP1.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 82292934
ethyl (2S)-3,3-dicyano-2-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
CID 125466779
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848294
2-(3-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)propan-2-amine
CID 63273344
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
CID 64540103
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(propylamino)propanoate
CID 60796252
3-amino-N-(3-fluoro-4-methoxyphenyl)-N,3-dimethylbutanamide
CID 115154887
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate?
The IUPAC name of ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate (CID 79849313) is ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate is CCOC(=O)CC(C)(N)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate?
The InChIKey is CMWKRCZUHYRMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-18-12(16)8-13(2,15)9-5-6-11(17-3)10(14)7-9/h5-7H,4,8,15H2,1-3H3.
What are the key properties of ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate?
ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate has a molecular weight of 255.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate is sourced from PubChem (CID 79849313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).