methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate

C13H18FNO3 — CID 117391059

IUPACmethyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(C)CCN)cc(F)c1OC
InChIInChI=1S/C13H18FNO3/c1-8(4-5-15)9-6-10(13(16)18-3)12(17-2)11(14)7-9/h6-8H,4-5,15H2,1-3H3
InChIKeyOOJXMHOORYZABW-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.07
Rot. Bonds5

About methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate

methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate (PubChem CID 117391059) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
PubChem CID117391059
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namemethyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(C)CCN)cc(F)c1OC
InChIInChI=1S/C13H18FNO3/c1-8(4-5-15)9-6-10(13(16)18-3)12(17-2)11(14)7-9/h6-8H,4-5,15H2,1-3H3
InChIKeyOOJXMHOORYZABW-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117459284
3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 117327114
methyl 3-fluoro-5-(hydroxymethyl)-2-methoxybenzoate
CID 117305103
methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
CID 117350271
6-(4-aminobutan-2-yl)-2,4-difluoro-3-methoxyphenol
CID 84794194
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate
CID 50882291
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
3-(4-methoxy-3-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 117343733
(2R)-2-amino-N-(3,5-difluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119290623
3-(3-fluoro-4,5-dimethylphenyl)butan-1-amine
CID 84773685

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate (CID 117391059) is methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate is COC(=O)c1cc(C(C)CCN)cc(F)c1OC.
What is the InChIKey of methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate?
The InChIKey is OOJXMHOORYZABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(4-5-15)9-6-10(13(16)18-3)12(17-2)11(14)7-9/h6-8H,4-5,15H2,1-3H3.
What are the key properties of methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate?
methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate has a molecular weight of 255.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate is sourced from PubChem (CID 117391059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).