[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol

C20H25NO3 — CID 54025258

IUPAC[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
SMILESCOc1ccc(OC)c([C@H]2CN(Cc3ccccc3)C[C@@H]2CO)c1
InChIInChI=1S/C20H25NO3/c1-23-17-8-9-20(24-2)18(10-17)19-13-21(12-16(19)14-22)11-15-6-4-3-5-7-15/h3-10,16,19,22H,11-14H2,1-2H3/t16-,19+/m1/s1
InChIKeyLBSSUXGOOZRICM-APWZRJJASA-N
MW327.42 g/mol
LogP2.91
Rot. Bonds6

About [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol

[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol (PubChem CID 54025258) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
PubChem CID54025258
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
SMILESCOc1ccc(OC)c([C@H]2CN(Cc3ccccc3)C[C@@H]2CO)c1
InChIInChI=1S/C20H25NO3/c1-23-17-8-9-20(24-2)18(10-17)19-13-21(12-16(19)14-22)11-15-6-4-3-5-7-15/h3-10,16,19,22H,11-14H2,1-2H3/t16-,19+/m1/s1
InChIKeyLBSSUXGOOZRICM-APWZRJJASA-N
XLogP2.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694437
[1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694463
[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 67782895
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
[1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 22915199
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
[(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol
CID 101423725
2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile
CID 67690165
2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
CID 19694418
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol (CID 54025258) is [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol is COc1ccc(OC)c([C@H]2CN(Cc3ccccc3)C[C@@H]2CO)c1.
What is the InChIKey of [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol?
The InChIKey is LBSSUXGOOZRICM-APWZRJJASA-N. The full InChI is InChI=1S/C20H25NO3/c1-23-17-8-9-20(24-2)18(10-17)19-13-21(12-16(19)14-22)11-15-6-4-3-5-7-15/h3-10,16,19,22H,11-14H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol?
[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol has a molecular weight of 327.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 54025258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).