ethyl 3-amino-4-(4-fluorophenyl)butanoate

C12H16FNO2 — CID 82351777

IUPACethyl 3-amino-4-(4-fluorophenyl)butanoate
SMILESCCOC(=O)CC(N)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3
InChIKeyQJPSVIKLJGWVDV-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-amino-4-(4-fluorophenyl)butanoate

ethyl 3-amino-4-(4-fluorophenyl)butanoate (PubChem CID 82351777) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-fluorophenyl)butanoate
PubChem CID82351777
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nameethyl 3-amino-4-(4-fluorophenyl)butanoate
SMILESCCOC(=O)CC(N)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3
InChIKeyQJPSVIKLJGWVDV-UHFFFAOYSA-N
XLogP1.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate
CID 11610865
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 2-[1,3-bis(4-fluorophenyl)propan-2-ylcarbamoylamino]acetate
CID 46286166
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
[(2S)-2-amino-3-(4-fluorophenyl)propyl] carbamate;hydrochloride
CID 70099504
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-fluorophenyl)butanoate?
The IUPAC name of ethyl 3-amino-4-(4-fluorophenyl)butanoate (CID 82351777) is ethyl 3-amino-4-(4-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-amino-4-(4-fluorophenyl)butanoate?
The canonical SMILES for ethyl 3-amino-4-(4-fluorophenyl)butanoate is CCOC(=O)CC(N)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 3-amino-4-(4-fluorophenyl)butanoate?
The InChIKey is QJPSVIKLJGWVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3.
What are the key properties of ethyl 3-amino-4-(4-fluorophenyl)butanoate?
ethyl 3-amino-4-(4-fluorophenyl)butanoate has a molecular weight of 225.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-fluorophenyl)butanoate is sourced from PubChem (CID 82351777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).