1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol

C17H27NO4 — CID 175678790

IUPAC1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
SMILESCCCCN1CC(OCc2ccccc2)C(O)C(O)C1CO
InChIInChI=1S/C17H27NO4/c1-2-3-9-18-10-15(17(21)16(20)14(18)11-19)22-12-13-7-5-4-6-8-13/h4-8,14-17,19-21H,2-3,9-12H2,1H3
InChIKeyJAMYICQVLQRZIA-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.77
Rot. Bonds7

About 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol

1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol (PubChem CID 175678790) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol.

Molecular Properties

Compound Name1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
PubChem CID175678790
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
SMILESCCCCN1CC(OCc2ccccc2)C(O)C(O)C1CO
InChIInChI=1S/C17H27NO4/c1-2-3-9-18-10-15(17(21)16(20)14(18)11-19)22-12-13-7-5-4-6-8-13/h4-8,14-17,19-21H,2-3,9-12H2,1H3
InChIKeyJAMYICQVLQRZIA-UHFFFAOYSA-N
XLogP0.77
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-butyl-5-phenylmethoxy-2-(phenylmethoxymethyl)piperidine-3,4-diol
CID 169438097
(2R,3R,4R)-2-(hydroxymethyl)-4-phenylmethoxy-1-(2-phenylmethoxyethyl)pyrrolidin-3-ol
CID 53230988
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
1-butyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidine-3,4-diol
CID 139292716
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(2R,3S,4S,5S)-1-benzyl-2-(hydroxymethyl)-5-methoxypiperidine-3,4-diol
CID 10518569
(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 78321409
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane
CID 23661083
(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
The IUPAC name of 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol (CID 175678790) is 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol.
What is the SMILES notation for 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
The canonical SMILES for 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol is CCCCN1CC(OCc2ccccc2)C(O)C(O)C1CO.
What is the InChIKey of 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
The InChIKey is JAMYICQVLQRZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-3-9-18-10-15(17(21)16(20)14(18)11-19)22-12-13-7-5-4-6-8-13/h4-8,14-17,19-21H,2-3,9-12H2,1H3.
What are the key properties of 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol has a molecular weight of 309.41 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol is sourced from PubChem (CID 175678790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).