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

C13H16FNO3 — CID 117385557

IUPACmethyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate
SMILESCOC(=O)c1cc(C2CCCNC2)cc(F)c1O
InChIInChI=1S/C13H16FNO3/c1-18-13(17)10-5-9(6-11(14)12(10)16)8-3-2-4-15-7-8/h5-6,8,15-16H,2-4,7H2,1H3
InChIKeySPVMOOVNZCTHBR-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.78
Rot. Bonds2

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

methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate (PubChem CID 117385557) 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-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate
PubChem CID117385557
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate
SMILESCOC(=O)c1cc(C2CCCNC2)cc(F)c1O
InChIInChI=1S/C13H16FNO3/c1-18-13(17)10-5-9(6-11(14)12(10)16)8-3-2-4-15-7-8/h5-6,8,15-16H,2-4,7H2,1H3
InChIKeySPVMOOVNZCTHBR-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-2-hydroxy-5-morpholin-2-ylbenzoate
CID 117390616
methyl 3-fluoro-2-hydroxy-5-piperidin-2-ylbenzoate
CID 117385565
2,6-difluoro-4-pyrrolidin-3-ylphenol
CID 84775153
(3R)-3-(3,4-difluoro-5-methoxyphenyl)piperidine
CID 99945845
(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate
CID 18448506
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
3-(4-fluoro-3,5-dimethoxyphenyl)piperidine
CID 84799696
2-fluoro-4-piperidin-3-ylphenol
CID 82606236
2,4-difluoro-6-piperidin-3-ylphenol
CID 84782649
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)piperidine
CID 117381984
methyl 2,4-dihydroxy-5-(piperidin-3-ylmethyl)benzoate
CID 117417244
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate (CID 117385557) is methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate is COC(=O)c1cc(C2CCCNC2)cc(F)c1O.
What is the InChIKey of methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate?
The InChIKey is SPVMOOVNZCTHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-18-13(17)10-5-9(6-11(14)12(10)16)8-3-2-4-15-7-8/h5-6,8,15-16H,2-4,7H2,1H3.
What are the key properties of methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate?
methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate has a molecular weight of 253.27 g/mol, XLogP of 1.78, 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-3-ylbenzoate is sourced from PubChem (CID 117385557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).