methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene

C20H25NO3 — CID 174397755

IUPACmethyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
SMILESCOC(=O)c1cccc(C2CCNCC2O)c1.Cc1ccccc1
InChIInChI=1S/C13H17NO3.C7H8/c1-17-13(16)10-4-2-3-9(7-10)11-5-6-14-8-12(11)15;1-7-5-3-2-4-6-7/h2-4,7,11-12,14-15H,5-6,8H2,1H3;2-6H,1H3
InChIKeyKIAIJCJUOYCWPG-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.91
Rot. Bonds2

About methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene

methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene (PubChem CID 174397755) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene.

Molecular Properties

Compound Namemethyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
PubChem CID174397755
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
SMILESCOC(=O)c1cccc(C2CCNCC2O)c1.Cc1ccccc1
InChIInChI=1S/C13H17NO3.C7H8/c1-17-13(16)10-4-2-3-9(7-10)11-5-6-14-8-12(11)15;1-7-5-3-2-4-6-7/h2-4,7,11-12,14-15H,5-6,8H2,1H3;2-6H,1H3
InChIKeyKIAIJCJUOYCWPG-UHFFFAOYSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2R)-piperazin-2-yl]benzoate
CID 171194660
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
methyl 3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate
CID 54453046
4-(3-methylphenyl)-3-phenylpiperidine
CID 79312119
methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate
CID 119070407
[(3R)-4-(3-methylphenyl)piperidin-3-yl] 2-methoxybenzoate
CID 142245480
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid
CID 58617146
ethane;(4-phenylpiperidin-3-yl) benzoate
CID 90732445
methyl 3-cyclohexylbenzoate
CID 67160762
(3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine;hydrochloride
CID 21309134
4-(3-methoxyphenyl)-3-(4-methylphenyl)piperidine
CID 79432555

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene?
The IUPAC name of methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene (CID 174397755) is methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene.
What is the SMILES notation for methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene?
The canonical SMILES for methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene is COC(=O)c1cccc(C2CCNCC2O)c1.Cc1ccccc1.
What is the InChIKey of methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene?
The InChIKey is KIAIJCJUOYCWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C7H8/c1-17-13(16)10-4-2-3-9(7-10)11-5-6-14-8-12(11)15;1-7-5-3-2-4-6-7/h2-4,7,11-12,14-15H,5-6,8H2,1H3;2-6H,1H3.
What are the key properties of methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene?
methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene has a molecular weight of 327.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene is sourced from PubChem (CID 174397755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).