(1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol

C13H23NO2 — CID 54271158

IUPAC(1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol
SMILESO[C@@H]1CC=C(CCN2CCCCC2)C[C@@H]1O
InChIInChI=1S/C13H23NO2/c15-12-5-4-11(10-13(12)16)6-9-14-7-2-1-3-8-14/h4,12-13,15-16H,1-3,5-10H2/t12-,13+/m1/s1
InChIKeyRKFOWXUGAHAOMP-OLZOCXBDSA-N
MW225.33 g/mol
LogP1.30
Rot. Bonds3

About (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol

(1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol (PubChem CID 54271158) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol
PubChem CID54271158
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol
SMILESO[C@@H]1CC=C(CCN2CCCCC2)C[C@@H]1O
InChIInChI=1S/C13H23NO2/c15-12-5-4-11(10-13(12)16)6-9-14-7-2-1-3-8-14/h4,12-13,15-16H,1-3,5-10H2/t12-,13+/m1/s1
InChIKeyRKFOWXUGAHAOMP-OLZOCXBDSA-N
XLogP1.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol?
The IUPAC name of (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol (CID 54271158) is (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol is O[C@@H]1CC=C(CCN2CCCCC2)C[C@@H]1O.
What is the InChIKey of (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol?
The InChIKey is RKFOWXUGAHAOMP-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H23NO2/c15-12-5-4-11(10-13(12)16)6-9-14-7-2-1-3-8-14/h4,12-13,15-16H,1-3,5-10H2/t12-,13+/m1/s1.
What are the key properties of (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol?
(1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol has a molecular weight of 225.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-(2-piperidin-1-ylethyl)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 54271158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).