(2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol

C10H19NO2 — CID 70681003

IUPAC(2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol
SMILESCCCCN1CC=C[C@@H](O)[C@@H]1CO
InChIInChI=1S/C10H19NO2/c1-2-3-6-11-7-4-5-10(13)9(11)8-12/h4-5,9-10,12-13H,2-3,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyNHPSLFSVHQQWQU-VHSXEESVSA-N
MW185.27 g/mol
LogP0.38
Rot. Bonds4

About (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol

(2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol (PubChem CID 70681003) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol
PubChem CID70681003
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol
SMILESCCCCN1CC=C[C@@H](O)[C@@H]1CO
InChIInChI=1S/C10H19NO2/c1-2-3-6-11-7-4-5-10(13)9(11)8-12/h4-5,9-10,12-13H,2-3,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyNHPSLFSVHQQWQU-VHSXEESVSA-N
XLogP0.38
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Dipropylamino)cyclohex-4-ene-1,2,3-triol
CID 44399495
(2R,3S)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol
CID 70689425
(2R,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol
CID 70689426
(2S,3S)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol
CID 70689428
N,N,N-Trimethylsphingosine
CID 6439410
6-n-Butyl-6-azabicyclo[3.1.0]hex-3-en-2-ol
CID 156025188
6-(3-Hydroxypropyl)-6-azabicyclo[3.1.0]hex-3-en-2-ol
CID 24812656
2-(Diethylamino)octadec-4-ene-1,3-diol
CID 53981388
(E)-2-(dimethylamino)hex-4-ene-1,3-diol
CID 59593560
(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
CID 89102558
(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125227
(E,2S,3S)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125237

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol?
The IUPAC name of (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol (CID 70681003) is (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol.
What is the SMILES notation for (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol?
The canonical SMILES for (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol is CCCCN1CC=C[C@@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol?
The InChIKey is NHPSLFSVHQQWQU-VHSXEESVSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-3-6-11-7-4-5-10(13)9(11)8-12/h4-5,9-10,12-13H,2-3,6-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol?
(2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol has a molecular weight of 185.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-butyl-2-(hydroxymethyl)-3,6-dihydro-2H-pyridin-3-ol is sourced from PubChem (CID 70681003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).