(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol

C26H37NO3 — CID 142074552

IUPAC(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
SMILESCCO.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C24H31NO2.C2H6O/c1-18-15-25(16-19-8-4-3-5-9-19)17-22(18)20-12-13-23(26-2)24(14-20)27-21-10-6-7-11-21;1-2-3/h3-5,8-9,12-14,18,21-22H,6-7,10-11,15-17H2,1-2H3;3H,2H2,1H3/t18-,22+;/m0./s1
InChIKeyCFMZHBHSNNMERQ-VNJAQMQMSA-N
MW411.59 g/mol
LogP5.25
Rot. Bonds6

About (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol

(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol (PubChem CID 142074552) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
PubChem CID142074552
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
SMILESCCO.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C24H31NO2.C2H6O/c1-18-15-25(16-19-8-4-3-5-9-19)17-22(18)20-12-13-23(26-2)24(14-20)27-21-10-6-7-11-21;1-2-3/h3-5,8-9,12-14,18,21-22H,6-7,10-11,15-17H2,1-2H3;3H,2H2,1H3/t18-,22+;/m0./s1
InChIKeyCFMZHBHSNNMERQ-VNJAQMQMSA-N
XLogP5.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 22915199
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
CID 70093783
tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 70096559
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
CID 142074559
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
(3S,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine
CID 150912606

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol?
The IUPAC name of (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol (CID 142074552) is (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol.
What is the SMILES notation for (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol?
The canonical SMILES for (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol is CCO.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1OC1CCCC1.
What is the InChIKey of (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol?
The InChIKey is CFMZHBHSNNMERQ-VNJAQMQMSA-N. The full InChI is InChI=1S/C24H31NO2.C2H6O/c1-18-15-25(16-19-8-4-3-5-9-19)17-22(18)20-12-13-23(26-2)24(14-20)27-21-10-6-7-11-21;1-2-3/h3-5,8-9,12-14,18,21-22H,6-7,10-11,15-17H2,1-2H3;3H,2H2,1H3/t18-,22+;/m0./s1.
What are the key properties of (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol?
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol has a molecular weight of 411.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol is sourced from PubChem (CID 142074552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).