[4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate

C20H23NO3 — CID 174980143

IUPAC[4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate
SMILESO=C(ON1CCC(CO)CC1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c22-15-17-10-12-21(13-11-17)24-20(23)19-9-5-4-8-18(19)14-16-6-2-1-3-7-16/h1-9,17,22H,10-15H2
InChIKeyRKLXTCVGJWOPIQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.05
Rot. Bonds5

About [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate

[4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate (PubChem CID 174980143) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate
PubChem CID174980143
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate
SMILESO=C(ON1CCC(CO)CC1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c22-15-17-10-12-21(13-11-17)24-20(23)19-9-5-4-8-18(19)14-16-6-2-1-3-7-16/h1-9,17,22H,10-15H2
InChIKeyRKLXTCVGJWOPIQ-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878417
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
(2-benzylphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646387
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
morpholin-4-yl 2-butylbenzoate
CID 54008064
(2-bromophenyl)methyl 2-benzylbenzoate
CID 7809558
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
CID 7382445
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
(2-benzylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637270

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate?
The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate (CID 174980143) is [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate?
The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate is O=C(ON1CCC(CO)CC1)c1ccccc1Cc1ccccc1.
What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate?
The InChIKey is RKLXTCVGJWOPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-15-17-10-12-21(13-11-17)24-20(23)19-9-5-4-8-18(19)14-16-6-2-1-3-7-16/h1-9,17,22H,10-15H2.
What are the key properties of [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate?
[4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-1-yl] 2-benzylbenzoate is sourced from PubChem (CID 174980143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).