(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol

C16H25NO3 — CID 155510034

IUPAC(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol
SMILESOC[C@H]1CCN(CCCCOc2ccccc2)C[C@H]1O
InChIInChI=1S/C16H25NO3/c18-13-14-8-10-17(12-16(14)19)9-4-5-11-20-15-6-2-1-3-7-15/h1-3,6-7,14,16,18-19H,4-5,8-13H2/t14-,16-/m1/s1
InChIKeyBHRHJHHXFIPBGA-GDBMZVCRSA-N
MW279.38 g/mol
LogP1.52
Rot. Bonds7

About (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol

(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol (PubChem CID 155510034) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol
PubChem CID155510034
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol
SMILESOC[C@H]1CCN(CCCCOc2ccccc2)C[C@H]1O
InChIInChI=1S/C16H25NO3/c18-13-14-8-10-17(12-16(14)19)9-4-5-11-20-15-6-2-1-3-7-15/h1-3,6-7,14,16,18-19H,4-5,8-13H2/t14-,16-/m1/s1
InChIKeyBHRHJHHXFIPBGA-GDBMZVCRSA-N
XLogP1.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
[4-methyl-1-(3-phenoxypropyl)piperidin-3-yl]methanamine
CID 114876398
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
[1-(3-naphthalen-2-yloxypropyl)pyrrolidin-3-yl]methanol
CID 111442695
1-(2-fluoroethyl)-4-(hydroxymethyl)piperidin-3-ol
CID 131084208
(3R)-3-fluoro-1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine
CID 178065004
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol (CID 155510034) is (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol is OC[C@H]1CCN(CCCCOc2ccccc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol?
The InChIKey is BHRHJHHXFIPBGA-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H25NO3/c18-13-14-8-10-17(12-16(14)19)9-4-5-11-20-15-6-2-1-3-7-15/h1-3,6-7,14,16,18-19H,4-5,8-13H2/t14-,16-/m1/s1.
What are the key properties of (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol?
(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol has a molecular weight of 279.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol is sourced from PubChem (CID 155510034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).