methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate

C20H24FNO2 — CID 67800603

IUPACmethyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)CCc2cccc(F)c2)cc1
InChIInChI=1S/C20H24FNO2/c1-24-20(23)7-3-4-15-8-11-17(12-9-15)19(22)13-10-16-5-2-6-18(21)14-16/h2,5-6,8-9,11-12,14,19H,3-4,7,10,13,22H2,1H3
InChIKeyQTLHXPSIFGGDNK-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.95
Rot. Bonds8

About methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate

methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate (PubChem CID 67800603) has the molecular formula C20H24FNO2 and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate
PubChem CID67800603
Molecular FormulaC20H24FNO2
Molecular Weight329.42 g/mol
Exact Mass329.18
IUPAC Namemethyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)CCc2cccc(F)c2)cc1
InChIInChI=1S/C20H24FNO2/c1-24-20(23)7-3-4-15-8-11-17(12-9-15)19(22)13-10-16-5-2-6-18(21)14-16/h2,5-6,8-9,11-12,14,19H,3-4,7,10,13,22H2,1H3
InChIKeyQTLHXPSIFGGDNK-UHFFFAOYSA-N
XLogP3.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Amino-3-(4-methylphenyl)propanoic acid
CID 2733680
Methyl 3-amino-3-phenylpropionate
CID 2755328
methyl (2S)-2-[(4-fluorophenyl)methylsulfamoylamino]-3-phenylpropanoate
CID 127035860
3-Amino-3-biphenyl-4-yl-propionic acid
CID 10999161
Ethyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 16495255
Ethyl beta-amino-4-fluoro-alpha-(1-methylethyl)benzenebutanoate
CID 4327971
Ethyl 3-amino-3-(4-methylphenyl)propanoate
CID 577817
beta-Amino-4-ethylbenzenepropanoic acid
CID 584129
Ethyl 3-amino-3-phenylpropanoate
CID 236379
(s)-3-(p-Methylphenyl)-beta-alanine
CID 737976
Methyl (S)-3-amino-3-phenylpropanoate
CID 788099
Methyl 3-phenyl-3-amino-propionate hydrochloride
CID 2834577

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate (CID 67800603) is methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(N)CCc2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate?
The InChIKey is QTLHXPSIFGGDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2/c1-24-20(23)7-3-4-15-8-11-17(12-9-15)19(22)13-10-16-5-2-6-18(21)14-16/h2,5-6,8-9,11-12,14,19H,3-4,7,10,13,22H2,1H3.
What are the key properties of methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate?
methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate has a molecular weight of 329.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate is sourced from PubChem (CID 67800603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).