1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone

C25H31NO3 — CID 70093783

IUPAC1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(C)=O)cc1OC1CCCC1
InChIInChI=1S/C25H31NO3/c1-18(27)22-16-26(15-19-8-4-3-5-9-19)17-23(22)20-12-13-24(28-2)25(14-20)29-21-10-6-7-11-21/h3-5,8-9,12-14,21-23H,6-7,10-11,15-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyNIABTVJKNMNEBL-GOTSBHOMSA-N
MW393.53 g/mol
LogP4.82
Rot. Bonds7

About 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone

1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone (PubChem CID 70093783) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
PubChem CID70093783
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(C)=O)cc1OC1CCCC1
InChIInChI=1S/C25H31NO3/c1-18(27)22-16-26(15-19-8-4-3-5-9-19)17-23(22)20-12-13-24(28-2)25(14-20)29-21-10-6-7-11-21/h3-5,8-9,12-14,21-23H,6-7,10-11,15-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyNIABTVJKNMNEBL-GOTSBHOMSA-N
XLogP4.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone with MolForge

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Related Compounds

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
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
CID 142074552
methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 54485183
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
(3R,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-N-phenylpyrrolidine-3-carboxamide
CID 122386187
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone (CID 70093783) is 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone is COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(C)=O)cc1OC1CCCC1.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone?
The InChIKey is NIABTVJKNMNEBL-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H31NO3/c1-18(27)22-16-26(15-19-8-4-3-5-9-19)17-23(22)20-12-13-24(28-2)25(14-20)29-21-10-6-7-11-21/h3-5,8-9,12-14,21-23H,6-7,10-11,15-17H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone?
1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 70093783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).