benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate

C26H33NO4 — CID 142074544

IUPACbenzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
SMILESCOc1ccc([C@@H]2CN(CC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C26H33NO4/c1-19-15-27(17-26(28)30-18-20-8-4-3-5-9-20)16-23(19)21-12-13-24(29-2)25(14-21)31-22-10-6-7-11-22/h3-5,8-9,12-14,19,22-23H,6-7,10-11,15-18H2,1-2H3/t19-,23+/m0/s1
InChIKeyHLNFYPLAASISMD-WMZHIEFXSA-N
MW423.55 g/mol
LogP4.80
Rot. Bonds8

About benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate

benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate (PubChem CID 142074544) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
PubChem CID142074544
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namebenzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
SMILESCOc1ccc([C@@H]2CN(CC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C26H33NO4/c1-19-15-27(17-26(28)30-18-20-8-4-3-5-9-20)16-23(19)21-12-13-24(29-2)25(14-21)31-22-10-6-7-11-22/h3-5,8-9,12-14,19,22-23H,6-7,10-11,15-18H2,1-2H3/t19-,23+/m0/s1
InChIKeyHLNFYPLAASISMD-WMZHIEFXSA-N
XLogP4.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
CID 142074552
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
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
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
[1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 22915199
benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
CID 59960733
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219
(3R,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-N-phenylpyrrolidine-3-carboxamide
CID 122386187

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate?
The IUPAC name of benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate (CID 142074544) is benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate is COc1ccc([C@@H]2CN(CC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1.
What is the InChIKey of benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate?
The InChIKey is HLNFYPLAASISMD-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H33NO4/c1-19-15-27(17-26(28)30-18-20-8-4-3-5-9-20)16-23(19)21-12-13-24(29-2)25(14-21)31-22-10-6-7-11-22/h3-5,8-9,12-14,19,22-23H,6-7,10-11,15-18H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate?
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate has a molecular weight of 423.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate is sourced from PubChem (CID 142074544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).