methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate

C14H19FN2O3 — CID 102964172

IUPACmethyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCCC(OC)C2)c(F)cc1N
InChIInChI=1S/C14H19FN2O3/c1-19-9-4-3-5-17(8-9)13-6-10(14(18)20-2)12(16)7-11(13)15/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyQUJYNKQCTDSGHJ-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.81
Rot. Bonds3

About methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate

methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate (PubChem CID 102964172) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate
PubChem CID102964172
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCCC(OC)C2)c(F)cc1N
InChIInChI=1S/C14H19FN2O3/c1-19-9-4-3-5-17(8-9)13-6-10(14(18)20-2)12(16)7-11(13)15/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyQUJYNKQCTDSGHJ-UHFFFAOYSA-N
XLogP1.81
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzamide
CID 102964173
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
CID 55132720
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]methanamine
CID 102955941
2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
CID 63627237
2-(3-methoxypiperidin-1-yl)-5-(trifluoromethyl)aniline
CID 102955751
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate
CID 146335739
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
4-amino-N-ethyl-2-(3-methoxypiperidin-1-yl)benzamide
CID 102955746
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-3-yl]methanol
CID 107258846

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate (CID 102964172) is methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate is COC(=O)c1cc(N2CCCC(OC)C2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate?
The InChIKey is QUJYNKQCTDSGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-19-9-4-3-5-17(8-9)13-6-10(14(18)20-2)12(16)7-11(13)15/h6-7,9H,3-5,8,16H2,1-2H3.
What are the key properties of methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate?
methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate has a molecular weight of 282.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate is sourced from PubChem (CID 102964172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).