methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate

C17H25NO3 — CID 111333469

IUPACmethyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
SMILESCCC(O)C1CCCCN1Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C17H25NO3/c1-3-16(19)15-9-4-5-10-18(15)12-13-7-6-8-14(11-13)17(20)21-2/h6-8,11,15-16,19H,3-5,9-10,12H2,1-2H3
InChIKeyAPPYRHXCZFBKGN-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds5

About methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate

methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate (PubChem CID 111333469) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
PubChem CID111333469
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
SMILESCCC(O)C1CCCCN1Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C17H25NO3/c1-3-16(19)15-9-4-5-10-18(15)12-13-7-6-8-14(11-13)17(20)21-2/h6-8,11,15-16,19H,3-5,9-10,12H2,1-2H3
InChIKeyAPPYRHXCZFBKGN-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 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
CID 45073009
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119911778
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 56906374
methyl 3-[(1-benzylpiperidin-2-yl)methylcarbamoyl]benzoate
CID 60595175
(1S)-1-[(2R)-1-[(3-methoxyphenyl)methyl]piperidin-2-yl]ethanol
CID 95342192
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
1-[1-(thiophen-3-ylmethyl)piperidin-2-yl]propan-1-ol
CID 115882861
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 7998324
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate (CID 111333469) is methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate is CCC(O)C1CCCCN1Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is APPYRHXCZFBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-16(19)15-9-4-5-10-18(15)12-13-7-6-8-14(11-13)17(20)21-2/h6-8,11,15-16,19H,3-5,9-10,12H2,1-2H3.
What are the key properties of methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate?
methyl 3-[[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 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 111333469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).