1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol

C9H17NO2 — CID 123327446

IUPAC1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol
SMILESCCC(O)C(O)C1C=CCCN1
InChIInChI=1S/C9H17NO2/c1-2-8(11)9(12)7-5-3-4-6-10-7/h3,5,7-12H,2,4,6H2,1H3
InChIKeyJCZPRINYJQVKQP-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.04
Rot. Bonds3

About 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol

1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol (PubChem CID 123327446) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol.

Molecular Properties

Compound Name1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol
PubChem CID123327446
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol
SMILESCCC(O)C(O)C1C=CCCN1
InChIInChI=1S/C9H17NO2/c1-2-8(11)9(12)7-5-3-4-6-10-7/h3,5,7-12H,2,4,6H2,1H3
InChIKeyJCZPRINYJQVKQP-UHFFFAOYSA-N
XLogP0.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-[(1E,3E)-penta-1,3-dienyl]piperidin-4-ol
CID 10773405
4-Cyclohexene-1,2-diol, 3,6-bis(diethylamino)-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-
CID 3071580
(1R,2R,3R,6S)-6-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
CID 11141413
6-(Propylamino)cyclohex-4-ene-1,2,3-triol
CID 44399280
6-(Hexylamino)cyclohex-4-ene-1,2,3-triol
CID 44399281
6-(Octylamino)cyclohex-4-ene-1,2,3-triol
CID 44399465
(2S,4S)-2-[(1E,3E)-penta-1,3-dienyl]piperidin-4-ol
CID 10241170
(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 127034618
(1S,2S,3S,6R)-6-(3-hydroxypropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 127034620
(1S,2S,3S,6R)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 127034622
(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 127034624
(1S,2S,3S,6R)-6-(cyclohexylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 127034628

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol?
The IUPAC name of 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol (CID 123327446) is 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol.
What is the SMILES notation for 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol?
The canonical SMILES for 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol is CCC(O)C(O)C1C=CCCN1.
What is the InChIKey of 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol?
The InChIKey is JCZPRINYJQVKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-8(11)9(12)7-5-3-4-6-10-7/h3,5,7-12H,2,4,6H2,1H3.
What are the key properties of 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol?
1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol has a molecular weight of 171.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,6-tetrahydropyridin-6-yl)butane-1,2-diol is sourced from PubChem (CID 123327446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).