2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol

C13H19NO4 — CID 171272047

IUPAC2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol
SMILESN[C@@H](c1c(O)cc(O)cc1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H19NO4/c14-12(13(18)7-3-1-2-4-7)11-9(16)5-8(15)6-10(11)17/h5-7,12-13,15-18H,1-4,14H2/t12-,13+/m0/s1
InChIKeyQVRKRIYJAIBWOH-QWHCGFSZSA-N
MW253.30 g/mol
LogP1.35
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol

2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol (PubChem CID 171272047) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol
PubChem CID171272047
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol
SMILESN[C@@H](c1c(O)cc(O)cc1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H19NO4/c14-12(13(18)7-3-1-2-4-7)11-9(16)5-8(15)6-10(11)17/h5-7,12-13,15-18H,1-4,14H2/t12-,13+/m0/s1
InChIKeyQVRKRIYJAIBWOH-QWHCGFSZSA-N
XLogP1.35
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-3,5-dimethylphenol
CID 171266603
2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol
CID 171217046
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267061
(1R,2S)-2-amino-1-cyclopentyl-2-(2,4,6-trimethylphenyl)ethanol
CID 171268340
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261378
4-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,2-diol
CID 171160646
3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol
CID 171266180
(1R,2S)-2-amino-1-cyclopentyl-2-(2,3,4,5,6-pentamethylphenyl)ethanol
CID 171270673
5-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzene-1,3-diol
CID 171266816
3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
CID 171266181
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
CID 171284672
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171261375

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol (CID 171272047) is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol is N[C@@H](c1c(O)cc(O)cc1O)[C@H](O)C1CCCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol?
The InChIKey is QVRKRIYJAIBWOH-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19NO4/c14-12(13(18)7-3-1-2-4-7)11-9(16)5-8(15)6-10(11)17/h5-7,12-13,15-18H,1-4,14H2/t12-,13+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol?
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol has a molecular weight of 253.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol is sourced from PubChem (CID 171272047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).