4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol

C12H17NO2 — CID 94064047

IUPAC4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
SMILESCN1CCC[C@H]1Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO2/c1-13-6-2-3-10(13)7-9-4-5-11(14)12(15)8-9/h4-5,8,10,14-15H,2-3,6-7H2,1H3/t10-/m0/s1
InChIKeyKBAHPTQLJDXGFC-JTQLQIEISA-N
MW207.27 g/mol
LogP1.73
Rot. Bonds2

About 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol

4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol (PubChem CID 94064047) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
PubChem CID94064047
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
SMILESCN1CCC[C@H]1Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO2/c1-13-6-2-3-10(13)7-9-4-5-11(14)12(15)8-9/h4-5,8,10,14-15H,2-3,6-7H2,1H3/t10-/m0/s1
InChIKeyKBAHPTQLJDXGFC-JTQLQIEISA-N
XLogP1.73
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol (CID 94064047) is 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol is CN1CCC[C@H]1Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol?
The InChIKey is KBAHPTQLJDXGFC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2/c1-13-6-2-3-10(13)7-9-4-5-11(14)12(15)8-9/h4-5,8,10,14-15H,2-3,6-7H2,1H3/t10-/m0/s1.
What are the key properties of 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol?
4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol has a molecular weight of 207.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 94064047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).