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

C12H15FN2O3 — CID 55132720

IUPACmethyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC(O)C2)c(F)cc1N
InChIInChI=1S/C12H15FN2O3/c1-18-12(17)8-4-11(9(13)5-10(8)14)15-3-2-7(16)6-15/h4-5,7,16H,2-3,6,14H2,1H3
InChIKeyUZTMFEYBAHPYOH-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.77
Rot. Bonds2

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

methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate (PubChem CID 55132720) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
PubChem CID55132720
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC(O)C2)c(F)cc1N
InChIInChI=1S/C12H15FN2O3/c1-18-12(17)8-4-11(9(13)5-10(8)14)15-3-2-7(16)6-15/h4-5,7,16H,2-3,6,14H2,1H3
InChIKeyUZTMFEYBAHPYOH-UHFFFAOYSA-N
XLogP0.77
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 613700
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CID 3042037
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CID 3043148
CID 3043148
CID 3043149
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CID 3043150
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CID 7063887
CID 7063887
CID 46933300
CID 46933300

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate (CID 55132720) is methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate is COC(=O)c1cc(N2CCC(O)C2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate?
The InChIKey is UZTMFEYBAHPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-18-12(17)8-4-11(9(13)5-10(8)14)15-3-2-7(16)6-15/h4-5,7,16H,2-3,6,14H2,1H3.
What are the key properties of methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate?
methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate has a molecular weight of 254.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55132720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).