(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol

C16H25NO3 — CID 6708402

IUPAC(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol
SMILESOCc1ccc([C@@H](O)C[C@@H](O)CN2CCCCC2)cc1
InChIInChI=1S/C16H25NO3/c18-12-13-4-6-14(7-5-13)16(20)10-15(19)11-17-8-2-1-3-9-17/h4-7,15-16,18-20H,1-3,8-12H2/t15-,16+/m1/s1
InChIKeyOVIUQNRBRPERCM-CVEARBPZSA-N
MW279.38 g/mol
LogP1.45
Rot. Bonds6

About (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol

(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol (PubChem CID 6708402) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol
PubChem CID6708402
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol
SMILESOCc1ccc([C@@H](O)C[C@@H](O)CN2CCCCC2)cc1
InChIInChI=1S/C16H25NO3/c18-12-13-4-6-14(7-5-13)16(20)10-15(19)11-17-8-2-1-3-9-17/h4-7,15-16,18-20H,1-3,8-12H2/t15-,16+/m1/s1
InChIKeyOVIUQNRBRPERCM-CVEARBPZSA-N
XLogP1.45
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
CID 6708443
(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681499
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanol
CID 56686959
[4-[di(piperidin-1-yl)methyl]phenyl]methanol
CID 76852408
4-(1-hydroxy-2-pyrrolidin-1-ylethyl)phenol
CID 11492169
1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094
(2S)-3-piperidin-1-ylpropane-1,2-diol
CID 854495
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
CID 3774419
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol
CID 6708380

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol?
The IUPAC name of (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol (CID 6708402) is (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol.
What is the SMILES notation for (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol?
The canonical SMILES for (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol is OCc1ccc([C@@H](O)C[C@@H](O)CN2CCCCC2)cc1.
What is the InChIKey of (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol?
The InChIKey is OVIUQNRBRPERCM-CVEARBPZSA-N. The full InChI is InChI=1S/C16H25NO3/c18-12-13-4-6-14(7-5-13)16(20)10-15(19)11-17-8-2-1-3-9-17/h4-7,15-16,18-20H,1-3,8-12H2/t15-,16+/m1/s1.
What are the key properties of (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol?
(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol has a molecular weight of 279.38 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol is sourced from PubChem (CID 6708402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).