2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol

C23H23NO2 — CID 70345589

IUPAC2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
SMILESOc1ccccc1[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C23H23NO2/c25-22-12-6-4-10-18(22)20-15-24(14-17-8-2-1-3-9-17)16-21(20)19-11-5-7-13-23(19)26/h1-13,20-21,25-26H,14-16H2/t20-,21+
InChIKeyGGCMQYPUYPNBLK-OYRHEFFESA-N
MW345.44 g/mol
LogP4.48
Rot. Bonds4

About 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol

2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol (PubChem CID 70345589) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol.

Molecular Properties

Compound Name2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
PubChem CID70345589
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
SMILESOc1ccccc1[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C23H23NO2/c25-22-12-6-4-10-18(22)20-15-24(14-17-8-2-1-3-9-17)16-21(20)19-11-5-7-13-23(19)26/h1-13,20-21,25-26H,14-16H2/t20-,21+
InChIKeyGGCMQYPUYPNBLK-OYRHEFFESA-N
XLogP4.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
CID 19694418
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 124803001
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(2Z)-2-(2-benzyl-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrol-4-ylidene)acetaldehyde
CID 89279522
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol?
The IUPAC name of 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol (CID 70345589) is 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol.
What is the SMILES notation for 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol?
The canonical SMILES for 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol is Oc1ccccc1[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1O.
What is the InChIKey of 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol?
The InChIKey is GGCMQYPUYPNBLK-OYRHEFFESA-N. The full InChI is InChI=1S/C23H23NO2/c25-22-12-6-4-10-18(22)20-15-24(14-17-8-2-1-3-9-17)16-21(20)19-11-5-7-13-23(19)26/h1-13,20-21,25-26H,14-16H2/t20-,21+.
What are the key properties of 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol?
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol has a molecular weight of 345.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol is sourced from PubChem (CID 70345589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).