methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate

C13H16FNO3 — CID 117385565

IUPACmethyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate
SMILESCOC(=O)c1cc(C2CCCCN2)cc(F)c1O
InChIInChI=1S/C13H16FNO3/c1-18-13(17)9-6-8(7-10(14)12(9)16)11-4-2-3-5-15-11/h6-7,11,15-16H,2-5H2,1H3
InChIKeyJHTTZBGLOCAIQE-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.13
Rot. Bonds2

About methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate

methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate (PubChem CID 117385565) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate
PubChem CID117385565
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate
SMILESCOC(=O)c1cc(C2CCCCN2)cc(F)c1O
InChIInChI=1S/C13H16FNO3/c1-18-13(17)9-6-8(7-10(14)12(9)16)11-4-2-3-5-15-11/h6-7,11,15-16H,2-5H2,1H3
InChIKeyJHTTZBGLOCAIQE-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-hydroxy-5-pyrrolidin-2-ylbenzoic acid
CID 117322920
methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate
CID 117385557
2-fluoro-6-methoxy-4-pyrrolidin-2-ylphenol
CID 77131485
methyl 3-fluoro-2-hydroxy-5-morpholin-2-ylbenzoate
CID 117390616
2-(3,5-difluoro-4-methoxyphenyl)pyrrolidine
CID 77131566
methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
methyl 5-piperidin-2-ylpyridine-2-carboxylate
CID 54396693
2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)piperidine
CID 117463655
2,3-difluoro-N,N-dimethyl-5-piperidin-2-ylaniline
CID 117116358
3,4-difluoro-6-methoxy-2-piperidin-2-ylphenol
CID 117359415
2-fluoro-4-methyl-6-[(2R)-piperidin-2-yl]phenol
CID 131447438
3-fluoro-5-[(2S)-piperidin-2-yl]pyridine-2-carboxylic acid
CID 131871286

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate (CID 117385565) is methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate is COC(=O)c1cc(C2CCCCN2)cc(F)c1O.
What is the InChIKey of methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate?
The InChIKey is JHTTZBGLOCAIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-18-13(17)9-6-8(7-10(14)12(9)16)11-4-2-3-5-15-11/h6-7,11,15-16H,2-5H2,1H3.
What are the key properties of methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate?
methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate has a molecular weight of 253.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate is sourced from PubChem (CID 117385565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).