methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate

C17H25NO3 — CID 111332221

IUPACmethyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
SMILESCCC(O)C1CCCCN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H25NO3/c1-3-16(19)15-6-4-5-11-18(15)12-13-7-9-14(10-8-13)17(20)21-2/h7-10,15-16,19H,3-6,11-12H2,1-2H3
InChIKeyJUARHMAOSSUNOM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate

methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate (PubChem CID 111332221) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
PubChem CID111332221
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
SMILESCCC(O)C1CCCCN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H25NO3/c1-3-16(19)15-6-4-5-11-18(15)12-13-7-9-14(10-8-13)17(20)21-2/h7-10,15-16,19H,3-6,11-12H2,1-2H3
InChIKeyJUARHMAOSSUNOM-UHFFFAOYSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111333469
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]benzamide
CID 111106900
1-[1-(thiophen-3-ylmethyl)piperidin-2-yl]propan-1-ol
CID 115882861
methyl 2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetate
CID 83982500
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 62274393
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate (CID 111332221) is methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate is CCC(O)C1CCCCN1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is JUARHMAOSSUNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-16(19)15-6-4-5-11-18(15)12-13-7-9-14(10-8-13)17(20)21-2/h7-10,15-16,19H,3-6,11-12H2,1-2H3.
What are the key properties of methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 291.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 111332221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).