3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol

C13H20N2O3 — CID 171189463

IUPAC3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
SMILESOCC[C@@H](c1cccc(O)c1O)N1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-9-4-11(15-7-5-14-6-8-15)10-2-1-3-12(17)13(10)18/h1-3,11,14,16-18H,4-9H2/t11-/m0/s1
InChIKeyGFGNFGJATPTYFE-NSHDSACASA-N
MW252.31 g/mol
LogP0.43
Rot. Bonds4

About 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol

3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol (PubChem CID 171189463) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
PubChem CID171189463
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
SMILESOCC[C@@H](c1cccc(O)c1O)N1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-9-4-11(15-7-5-14-6-8-15)10-2-1-3-12(17)13(10)18/h1-3,11,14,16-18H,4-9H2/t11-/m0/s1
InChIKeyGFGNFGJATPTYFE-NSHDSACASA-N
XLogP0.43
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189489
(3S)-3-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174180
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171174280
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzoic acid
CID 171189039
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
CID 171189088
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188985
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol?
The IUPAC name of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol (CID 171189463) is 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol is OCC[C@@H](c1cccc(O)c1O)N1CCNCC1.
What is the InChIKey of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol?
The InChIKey is GFGNFGJATPTYFE-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O3/c16-9-4-11(15-7-5-14-6-8-15)10-2-1-3-12(17)13(10)18/h1-3,11,14,16-18H,4-9H2/t11-/m0/s1.
What are the key properties of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol?
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol has a molecular weight of 252.31 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol is sourced from PubChem (CID 171189463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).