methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate

C18H20FNO2 — CID 10709430

IUPACmethyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)c2ccccc2F)cc1
InChIInChI=1S/C18H20FNO2/c1-22-17(21)8-4-5-13-9-11-14(12-10-13)18(20)15-6-2-3-7-16(15)19/h2-3,6-7,9-12,18H,4-5,8,20H2,1H3
InChIKeyOCGQUTKVNRRCGL-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate

methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate (PubChem CID 10709430) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate
PubChem CID10709430
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Namemethyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)c2ccccc2F)cc1
InChIInChI=1S/C18H20FNO2/c1-22-17(21)8-4-5-13-9-11-14(12-10-13)18(20)15-6-2-3-7-16(15)19/h2-3,6-7,9-12,18H,4-5,8,20H2,1H3
InChIKeyOCGQUTKVNRRCGL-UHFFFAOYSA-N
XLogP3.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-amino-3-phenylpropionate
CID 2755328
methyl (2S)-2-[(4-fluorophenyl)methylsulfamoylamino]-3-phenylpropanoate
CID 127035860
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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
Methyl (S)-3-amino-3-phenylpropanoate
CID 788099
(2R,4S)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride
CID 25017086
Ethyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
CID 16495270
Methyl 3-amino-3-(4-fluorophenyl)-propionate
CID 2769454
Methyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 45792337
CID 16194369
CID 16194369

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate (CID 10709430) is methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(N)c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate?
The InChIKey is OCGQUTKVNRRCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-22-17(21)8-4-5-13-9-11-14(12-10-13)18(20)15-6-2-3-7-16(15)19/h2-3,6-7,9-12,18H,4-5,8,20H2,1H3.
What are the key properties of methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate?
methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate has a molecular weight of 301.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate is sourced from PubChem (CID 10709430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).