[(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C20H32N2O — CID 70781332

IUPAC[(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCCc1ccccc1CN1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H32N2O/c1-2-17-8-4-5-9-18(17)12-22-14-19(20(15-22)16-23)13-21-10-6-3-7-11-21/h4-5,8-9,19-20,23H,2-3,6-7,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyWTMCMAIZXNQRDB-WOJBJXKFSA-N
MW316.49 g/mol
LogP2.78
Rot. Bonds6

About [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70781332) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70781332
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name[(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCCc1ccccc1CN1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H32N2O/c1-2-17-8-4-5-9-18(17)12-22-14-19(20(15-22)16-23)13-21-10-6-3-7-11-21/h4-5,8-9,19-20,23H,2-3,6-7,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyWTMCMAIZXNQRDB-WOJBJXKFSA-N
XLogP2.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-Benzylpiperidin-4-yl)methanol
CID 736802
2-[4-(Cyclopropylmethyl)-1-(2-methylbenzyl)-2-piperazinyl]ethanol
CID 23723706
(1-Benzylpyrrolidin-3-yl)methanol
CID 5176654
2-{1-Isopropyl-4-[2-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol
CID 16191759
2-{1-Methyl-4-[(2'-methylbiphenyl-4-yl)methyl]piperazin-2-yl}ethanol
CID 23723600
2-[4-Cyclobutyl-1-(2-methylbenzyl)-2-piperazinyl]ethanol
CID 23723731
2-{1-Methyl-4-[(2'-methylbiphenyl-3-yl)methyl]piperazin-2-yl}ethanol
CID 23723733
2-[(2S)-1-benzyl-4-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 30675158
2-[(2R)-1-benzyl-4-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 30853613
2-[{[(3R*,4R*)-1-(biphenyl-2-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol
CID 70763083
1-(4-Fluoro-2-methylbenzyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
CID 70770593
2-[(2S)-1-benzyl-4-butylpiperazin-2-yl]ethanol
CID 90655533

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70781332) is [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is CCc1ccccc1CN1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is WTMCMAIZXNQRDB-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H32N2O/c1-2-17-8-4-5-9-18(17)12-22-14-19(20(15-22)16-23)13-21-10-6-3-7-11-21/h4-5,8-9,19-20,23H,2-3,6-7,10-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 316.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70781332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).