methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate

C10H10F3NO3 — CID 124637785

IUPACmethyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc([C@@](C)(O)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3/c1-9(16,10(11,12)13)7-3-6(4-14-5-7)8(15)17-2/h3-5,16H,1-2H3/t9-/m1/s1
InChIKeyPHRDWXHXJNSMLM-SECBINFHSA-N
MW249.19 g/mol
LogP1.64
Rot. Bonds2

About methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate

methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate (PubChem CID 124637785) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate
PubChem CID124637785
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Namemethyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc([C@@](C)(O)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3/c1-9(16,10(11,12)13)7-3-6(4-14-5-7)8(15)17-2/h3-5,16H,1-2H3/t9-/m1/s1
InChIKeyPHRDWXHXJNSMLM-SECBINFHSA-N
XLogP1.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(2-hydroxypropan-2-yl)pyridine-3-carboxylate
CID 66684512
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
1,1,1-trifluoro-2-(5-methyl-3-pyridinyl)propan-2-ol
CID 123237942
methyl 5-methylsulfonylpyridine-3-carboxylate
CID 23436925
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
CID 158838022
CID 158838022
5-(1,1-difluoroethyl)pyridine-3-carboxamide
CID 170579428
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
CID 135258489
methyl 5-methylsulfinylpyridine-3-carboxylate
CID 142057010
methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride
CID 126838265
methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate (CID 124637785) is methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate is COC(=O)c1cncc([C@@](C)(O)C(F)(F)F)c1.
What is the InChIKey of methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
The InChIKey is PHRDWXHXJNSMLM-SECBINFHSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-9(16,10(11,12)13)7-3-6(4-14-5-7)8(15)17-2/h3-5,16H,1-2H3/t9-/m1/s1.
What are the key properties of methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate has a molecular weight of 249.19 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 124637785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).