4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol

C17H19NO2 — CID 70090139

IUPAC4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol
SMILESCc1ccccc1[C@@H]1CNC[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C17H19NO2/c1-11-4-2-3-5-13(11)15-10-18-9-14(15)12-6-7-16(19)17(20)8-12/h2-8,14-15,18-20H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyBIXXKURMGAZYIK-GJZGRUSLSA-N
MW269.34 g/mol
LogP2.88
Rot. Bonds2

About 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol

4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol (PubChem CID 70090139) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol
PubChem CID70090139
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol
SMILESCc1ccccc1[C@@H]1CNC[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C17H19NO2/c1-11-4-2-3-5-13(11)15-10-18-9-14(15)12-6-7-16(19)17(20)8-12/h2-8,14-15,18-20H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyBIXXKURMGAZYIK-GJZGRUSLSA-N
XLogP2.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.88
H-Bond Donors ≤ 53
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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Related Compounds

4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide
CID 70050237
4-(2-methylphenyl)-3-(3-methylphenyl)piperidine
CID 79441677
3-(2-methylphenyl)piperidin-4-ol
CID 117168026
(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972027
3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine
CID 131124384
4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol
CID 177305240
4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol
CID 131873390
4-[(4R)-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzene-1,2-diol;hydrochloride
CID 131873389
4-(3-chloro-4-methylphenyl)-3-(2-fluorophenyl)piperidine
CID 106819231
3-(4-fluoro-3-methylphenyl)-4-methylpyrrolidine
CID 130900633
4-[3-(aminomethyl)piperidin-4-yl]benzene-1,2-diol
CID 82617235
4-(2,3-dimethylphenyl)-3-phenylpiperidine
CID 79309119

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol (CID 70090139) is 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol is Cc1ccccc1[C@@H]1CNC[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol?
The InChIKey is BIXXKURMGAZYIK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-4-2-3-5-13(11)15-10-18-9-14(15)12-6-7-16(19)17(20)8-12/h2-8,14-15,18-20H,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol?
4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol has a molecular weight of 269.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol is sourced from PubChem (CID 70090139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).