2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol

C12H17NO3 — CID 171267059

IUPAC2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
SMILESN[C@@H](c1cc(O)ccc1O)[C@H](O)C1CCC1
InChIInChI=1S/C12H17NO3/c13-11(12(16)7-2-1-3-7)9-6-8(14)4-5-10(9)15/h4-7,11-12,14-16H,1-3,13H2/t11-,12+/m0/s1
InChIKeyMPUQBDRSFFLWSN-NWDGAFQWSA-N
MW223.27 g/mol
LogP1.26
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol

2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol (PubChem CID 171267059) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
PubChem CID171267059
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
SMILESN[C@@H](c1cc(O)ccc1O)[C@H](O)C1CCC1
InChIInChI=1S/C12H17NO3/c13-11(12(16)7-2-1-3-7)9-6-8(14)4-5-10(9)15/h4-7,11-12,14-16H,1-3,13H2/t11-,12+/m0/s1
InChIKeyMPUQBDRSFFLWSN-NWDGAFQWSA-N
XLogP1.26
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171261375
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261376
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267061
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261378
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171261002
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]naphthalen-1-ol;hydrochloride
CID 171269428
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
4-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,2-diol
CID 171160646

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol (CID 171267059) is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol is N[C@@H](c1cc(O)ccc1O)[C@H](O)C1CCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol?
The InChIKey is MPUQBDRSFFLWSN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17NO3/c13-11(12(16)7-2-1-3-7)9-6-8(14)4-5-10(9)15/h4-7,11-12,14-16H,1-3,13H2/t11-,12+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol?
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol has a molecular weight of 223.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol is sourced from PubChem (CID 171267059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).