benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol

C29H41NO5 — CID 142074413

IUPACbenzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
SMILESCCO.COc1ccc([C@@H]2CN(CCC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C27H35NO4.C2H6O/c1-20-17-28(15-14-27(29)31-19-21-8-4-3-5-9-21)18-24(20)22-12-13-25(30-2)26(16-22)32-23-10-6-7-11-23;1-2-3/h3-5,8-9,12-13,16,20,23-24H,6-7,10-11,14-15,17-19H2,1-2H3;3H,2H2,1H3/t20-,24+;/m0./s1
InChIKeyLWDAIFMDAJPALN-CELUQASASA-N
MW483.65 g/mol
LogP5.18
Rot. Bonds9

About benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol

benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol (PubChem CID 142074413) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol.

Molecular Properties

Compound Namebenzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
PubChem CID142074413
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Namebenzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
SMILESCCO.COc1ccc([C@@H]2CN(CCC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C27H35NO4.C2H6O/c1-20-17-28(15-14-27(29)31-19-21-8-4-3-5-9-21)18-24(20)22-12-13-25(30-2)26(16-22)32-23-10-6-7-11-23;1-2-3/h3-5,8-9,12-13,16,20,23-24H,6-7,10-11,14-15,17-19H2,1-2H3;3H,2H2,1H3/t20-,24+;/m0./s1
InChIKeyLWDAIFMDAJPALN-CELUQASASA-N
XLogP5.18
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol with MolForge

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Related Compounds

benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
CID 142074552
benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
CID 59960733
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
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-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
CID 70093783
[1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 22915199
tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 70096559
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
(3R,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-N-phenylpyrrolidine-3-carboxamide
CID 122386187
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol?
The IUPAC name of benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol (CID 142074413) is benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol.
What is the SMILES notation for benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol?
The canonical SMILES for benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol is CCO.COc1ccc([C@@H]2CN(CCC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1.
What is the InChIKey of benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol?
The InChIKey is LWDAIFMDAJPALN-CELUQASASA-N. The full InChI is InChI=1S/C27H35NO4.C2H6O/c1-20-17-28(15-14-27(29)31-19-21-8-4-3-5-9-21)18-24(20)22-12-13-25(30-2)26(16-22)32-23-10-6-7-11-23;1-2-3/h3-5,8-9,12-13,16,20,23-24H,6-7,10-11,14-15,17-19H2,1-2H3;3H,2H2,1H3/t20-,24+;/m0./s1.
What are the key properties of benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol?
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol has a molecular weight of 483.65 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol is sourced from PubChem (CID 142074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).