1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol

C44H64N4O6 — CID 158546899

IUPAC1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol
SMILESO=C1CCCN(Cc2ccccc2)C1.OCC1(O)CCCN(Cc2ccccc2)C1.OCC1(O)CCCNC1.c1ccc(CN2CCCC3(CO3)C2)cc1
InChIInChI=1S/C13H19NO2.C13H17NO.C12H15NO.C6H13NO2/c15-11-13(16)7-4-8-14(10-13)9-12-5-2-1-3-6-12;1-2-5-12(6-3-1)9-14-8-4-7-13(10-14)11-15-13;14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;8-5-6(9)2-1-3-7-4-6/h1-3,5-6,15-16H,4,7-11H2;1-3,5-6H,4,7-11H2;1-3,5-6H,4,7-10H2;7-9H,1-5H2
InChIKeyHPFPIJLGXCZSSM-UHFFFAOYSA-N
MW745.02 g/mol
LogP4.00
Rot. Bonds8

About 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol

1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol (PubChem CID 158546899) has the molecular formula C44H64N4O6 and a molecular weight of 745.02 g/mol. Its IUPAC name is 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol
PubChem CID158546899
Molecular FormulaC44H64N4O6
Molecular Weight745.02 g/mol
Exact Mass744.48
IUPAC Name1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol
SMILESO=C1CCCN(Cc2ccccc2)C1.OCC1(O)CCCN(Cc2ccccc2)C1.OCC1(O)CCCNC1.c1ccc(CN2CCCC3(CO3)C2)cc1
InChIInChI=1S/C13H19NO2.C13H17NO.C12H15NO.C6H13NO2/c15-11-13(16)7-4-8-14(10-13)9-12-5-2-1-3-6-12;1-2-5-12(6-3-1)9-14-8-4-7-13(10-14)11-15-13;14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;8-5-6(9)2-1-3-7-4-6/h1-3,5-6,15-16H,4,7-11H2;1-3,5-6H,4,7-11H2;1-3,5-6H,4,7-10H2;7-9H,1-5H2
InChIKeyHPFPIJLGXCZSSM-UHFFFAOYSA-N
XLogP4.00
TPSA132.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.02
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol with MolForge

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Related Compounds

(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
1-benzylpiperidin-3-one;hydrate
CID 144851326
1-benzylpiperidin-3-one;ethene
CID 153347429
2-benzyl-8-[(3-hydroxypiperidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 70711310
2-benzyl-6-oxa-2-azaspiro[4.5]decane
CID 82390526
magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide
CID 158554768
1-benzyl-3-(pyridin-3-ylmethyl)piperidin-3-ol
CID 104735832
3-(hydroxymethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol
CID 166350645
(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156
8-benzyl-1-oxa-8-azaspiro[5.5]undecan-4-ol
CID 132941698
2-benzyl-2,10-diazaspiro[4.6]undecan-6-ol
CID 83488694
(5R)-9-benzyl-1,9-diazaspiro[4.5]decane
CID 86332339

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol (CID 158546899) is 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol is O=C1CCCN(Cc2ccccc2)C1.OCC1(O)CCCN(Cc2ccccc2)C1.OCC1(O)CCCNC1.c1ccc(CN2CCCC3(CO3)C2)cc1.
What is the InChIKey of 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol?
The InChIKey is HPFPIJLGXCZSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C13H17NO.C12H15NO.C6H13NO2/c15-11-13(16)7-4-8-14(10-13)9-12-5-2-1-3-6-12;1-2-5-12(6-3-1)9-14-8-4-7-13(10-14)11-15-13;14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;8-5-6(9)2-1-3-7-4-6/h1-3,5-6,15-16H,4,7-11H2;1-3,5-6H,4,7-11H2;1-3,5-6H,4,7-10H2;7-9H,1-5H2.
What are the key properties of 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol?
1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol has a molecular weight of 745.02 g/mol, XLogP of 4.00, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 158546899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).