1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol

C26H35NO3 — CID 59960710

IUPAC1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C26H35NO3/c1-19(28)26(2)18-27(16-20-9-5-4-6-10-20)17-23(26)21-13-14-24(29-3)25(15-21)30-22-11-7-8-12-22/h4-6,9-10,13-15,19,22-23,28H,7-8,11-12,16-18H2,1-3H3/t19?,23-,26-/m0/s1
InChIKeyMRRUOQOAGPRYNP-UTCOSVNTSA-N
MW409.57 g/mol
LogP5.00
Rot. Bonds7

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

1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol (PubChem CID 59960710) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
PubChem CID59960710
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C26H35NO3/c1-19(28)26(2)18-27(16-20-9-5-4-6-10-20)17-23(26)21-13-14-24(29-3)25(15-21)30-22-11-7-8-12-22/h4-6,9-10,13-15,19,22-23,28H,7-8,11-12,16-18H2,1-3H3/t19?,23-,26-/m0/s1
InChIKeyMRRUOQOAGPRYNP-UTCOSVNTSA-N
XLogP5.00
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
CID 59960733
3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
CID 10178549
2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal
CID 22246571
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448
benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22096400
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
CID 22246461
[1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 22915199
methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxy-2-phenylethyl]-3-methylpyrrolidine-1-carboxylate;bis(methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate)
CID 162224011
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
CID 142074552
benzyl N-[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 22246598
bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 69419890

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol (CID 59960710) is 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol is COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(C)O)cc1OC1CCCC1.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol?
The InChIKey is MRRUOQOAGPRYNP-UTCOSVNTSA-N. The full InChI is InChI=1S/C26H35NO3/c1-19(28)26(2)18-27(16-20-9-5-4-6-10-20)17-23(26)21-13-14-24(29-3)25(15-21)30-22-11-7-8-12-22/h4-6,9-10,13-15,19,22-23,28H,7-8,11-12,16-18H2,1-3H3/t19?,23-,26-/m0/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol?
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol has a molecular weight of 409.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 59960710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).