(2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol

C13H21NO2 — CID 71172701

IUPAC(2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol
SMILESCC1=C(O)[C@@H](CN2CCCCC2)C(O)C=C1
InChIInChI=1S/C13H21NO2/c1-10-5-6-12(15)11(13(10)16)9-14-7-3-2-4-8-14/h5-6,11-12,15-16H,2-4,7-9H2,1H3/t11-,12?/m0/s1
InChIKeyDCDUZGMUMRGFMK-PXYINDEMSA-N
MW223.32 g/mol
LogP1.85
Rot. Bonds2

About (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol

(2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol (PubChem CID 71172701) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name(2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol
PubChem CID71172701
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol
SMILESCC1=C(O)[C@@H](CN2CCCCC2)C(O)C=C1
InChIInChI=1S/C13H21NO2/c1-10-5-6-12(15)11(13(10)16)9-14-7-3-2-4-8-14/h5-6,11-12,15-16H,2-4,7-9H2,1H3/t11-,12?/m0/s1
InChIKeyDCDUZGMUMRGFMK-PXYINDEMSA-N
XLogP1.85
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol?
The IUPAC name of (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol (CID 71172701) is (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol is CC1=C(O)[C@@H](CN2CCCCC2)C(O)C=C1.
What is the InChIKey of (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol?
The InChIKey is DCDUZGMUMRGFMK-PXYINDEMSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-5-6-12(15)11(13(10)16)9-14-7-3-2-4-8-14/h5-6,11-12,15-16H,2-4,7-9H2,1H3/t11-,12?/m0/s1.
What are the key properties of (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol?
(2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol has a molecular weight of 223.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(piperidin-1-ylmethyl)cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 71172701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).