methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate

C15H21NO3 — CID 115883276

IUPACmethyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCCC(C)(O)C1
InChIInChI=1S/C15H21NO3/c1-15(18)8-5-9-16(11-15)10-12-6-3-4-7-13(12)14(17)19-2/h3-4,6-7,18H,5,8-11H2,1-2H3
InChIKeyCRQYWEIOMCVQMK-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate

methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate (PubChem CID 115883276) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
PubChem CID115883276
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCCC(C)(O)C1
InChIInChI=1S/C15H21NO3/c1-15(18)8-5-9-16(11-15)10-12-6-3-4-7-13(12)14(17)19-2/h3-4,6-7,18H,5,8-11H2,1-2H3
InChIKeyCRQYWEIOMCVQMK-UHFFFAOYSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
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CID 107408094
methyl 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]pyridine-3-carboxylate
CID 114198822
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
methyl 2-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzoate
CID 82969504
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
2-[4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]phenyl]acetohydrazide
CID 105352110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate (CID 115883276) is methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate is COC(=O)c1ccccc1CN1CCCC(C)(O)C1.
What is the InChIKey of methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate?
The InChIKey is CRQYWEIOMCVQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(18)8-5-9-16(11-15)10-12-6-3-4-7-13(12)14(17)19-2/h3-4,6-7,18H,5,8-11H2,1-2H3.
What are the key properties of methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate?
methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate has a molecular weight of 263.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 115883276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).