(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol

C18H21NO3 — CID 13320244

IUPAC(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
SMILESCOc1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C18H21NO3/c1-21-15-7-9-16(10-8-15)22-18-13-19(12-17(18)20)11-14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyKWIOFOMLPVXQCZ-QZTJIDSGSA-N
MW299.37 g/mol
LogP2.32
Rot. Bonds5

About (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol

(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol (PubChem CID 13320244) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
PubChem CID13320244
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
SMILESCOc1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C18H21NO3/c1-21-15-7-9-16(10-8-15)22-18-13-19(12-17(18)20)11-14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyKWIOFOMLPVXQCZ-QZTJIDSGSA-N
XLogP2.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
CID 67496163
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
CID 110159546

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol (CID 13320244) is (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol is COc1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol?
The InChIKey is KWIOFOMLPVXQCZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H21NO3/c1-21-15-7-9-16(10-8-15)22-18-13-19(12-17(18)20)11-14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol?
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol has a molecular weight of 299.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol is sourced from PubChem (CID 13320244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).