ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate

C12H16FNO2 — CID 63644834

IUPACethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-16-12(15)7-11(14)9-5-4-8(2)10(13)6-9/h4-6,11H,3,7,14H2,1-2H3
InChIKeyNCVUTRYWXOXHOO-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.09
Rot. Bonds4

About ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate

ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate (PubChem CID 63644834) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
PubChem CID63644834
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nameethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-16-12(15)7-11(14)9-5-4-8(2)10(13)6-9/h4-6,11H,3,7,14H2,1-2H3
InChIKeyNCVUTRYWXOXHOO-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.09
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
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
propyl 3-amino-3-(3,4-difluorophenyl)propanoate
CID 121412436
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate (CID 63644834) is ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate is CCOC(=O)CC(N)c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate?
The InChIKey is NCVUTRYWXOXHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-16-12(15)7-11(14)9-5-4-8(2)10(13)6-9/h4-6,11H,3,7,14H2,1-2H3.
What are the key properties of ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate?
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate has a molecular weight of 225.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate is sourced from PubChem (CID 63644834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).