methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate

C16H18F3NO4 — CID 166280266

IUPACmethyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CCCCN1C(=O)c1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-24-14(22)9-12-4-2-3-5-20(12)15(23)10-6-11(16(17,18)19)8-13(21)7-10/h6-8,12,21H,2-5,9H2,1H3/t12-/m1/s1
InChIKeyVAHYAULNMRQPLR-GFCCVEGCSA-N
MW345.32 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate

methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate (PubChem CID 166280266) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate
PubChem CID166280266
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namemethyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CCCCN1C(=O)c1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-24-14(22)9-12-4-2-3-5-20(12)15(23)10-6-11(16(17,18)19)8-13(21)7-10/h6-8,12,21H,2-5,9H2,1H3/t12-/m1/s1
InChIKeyVAHYAULNMRQPLR-GFCCVEGCSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(3,5-dibromobenzoyl)piperidin-2-yl]acetate
CID 103908243
methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate
CID 15986844
methyl 2-[1-(5-methylfuran-3-carbonyl)piperidin-2-yl]acetate
CID 114822101
2-[1-[3-chloro-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetamide
CID 91649837
methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate
CID 166283777
methyl 2-[1-(4-amino-3-fluorobenzoyl)piperidin-2-yl]acetate
CID 62682417
methyl 2-[1-[4-(hydroxymethyl)benzoyl]piperidin-2-yl]acetate
CID 61011110
methyl 2-[1-(5-fluoro-2-hydroxybenzoyl)piperidin-2-yl]acetate
CID 115299469
[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71884403
methyl 2-[1-(4-acetamidobenzoyl)piperidin-2-yl]acetate
CID 60520995
(3,5-dihydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107704932
methyl 2-[1-(4-acetyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]acetate
CID 61009143

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate (CID 166280266) is methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate is COC(=O)C[C@H]1CCCCN1C(=O)c1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate?
The InChIKey is VAHYAULNMRQPLR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-24-14(22)9-12-4-2-3-5-20(12)15(23)10-6-11(16(17,18)19)8-13(21)7-10/h6-8,12,21H,2-5,9H2,1H3/t12-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate?
methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate has a molecular weight of 345.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate is sourced from PubChem (CID 166280266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).