(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride

C30H38ClNO — CID 44598298

IUPAC(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride
SMILESCl.OC[C@H](c1ccccc1)N1[C@H](CCCc2ccccc2)CC[C@@H]1CCCc1ccccc1
InChIInChI=1S/C30H37NO.ClH/c32-24-30(27-18-8-3-9-19-27)31-28(20-10-16-25-12-4-1-5-13-25)22-23-29(31)21-11-17-26-14-6-2-7-15-26;/h1-9,12-15,18-19,28-30,32H,10-11,16-17,20-24H2;1H/t28-,29+,30-;/m1./s1
InChIKeyYLLZKNMIPGNZNG-BFYGNCCNSA-N
MW464.09 g/mol
LogP7.02
Rot. Bonds11

About (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride

(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride (PubChem CID 44598298) has the molecular formula C30H38ClNO and a molecular weight of 464.09 g/mol. Its IUPAC name is (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride
PubChem CID44598298
Molecular FormulaC30H38ClNO
Molecular Weight464.09 g/mol
Exact Mass463.26
IUPAC Name(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride
SMILESCl.OC[C@H](c1ccccc1)N1[C@H](CCCc2ccccc2)CC[C@@H]1CCCc1ccccc1
InChIInChI=1S/C30H37NO.ClH/c32-24-30(27-18-8-3-9-19-27)31-28(20-10-16-25-12-4-1-5-13-25)22-23-29(31)21-11-17-26-14-6-2-7-15-26;/h1-9,12-15,18-19,28-30,32H,10-11,16-17,20-24H2;1H/t28-,29+,30-;/m1./s1
InChIKeyYLLZKNMIPGNZNG-BFYGNCCNSA-N
XLogP7.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.09
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride with MolForge

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Related Compounds

(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
CID 71625811
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
(2S)-2-[(2R,5S)-2,5-diphenylpyrrolidin-1-yl]-2-phenylethanol
CID 11089186
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
(2S)-2-[(2R,5S)-2-methyl-5-prop-2-enylpyrrolidin-1-yl]-2-phenylethanol
CID 10776787
(2S,5S)-1-methyl-2,5-bis(2-phenylethyl)pyrrolidine
CID 44598246
(5S)-5-butyl-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-one
CID 11276994
(2R)-2-[(2S)-2-pentylpiperidin-1-yl]-2-phenylethanol
CID 10636143
3-[2-(3-phenylpropyl)piperidin-1-yl]propan-1-ol
CID 21153822
1-methyl-2-(3-phenylpropyl)pyrrolidine
CID 15758084
2-(2-methylazetidin-1-yl)-2-phenylethanol
CID 104549553
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride?
The IUPAC name of (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride (CID 44598298) is (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride.
What is the SMILES notation for (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride?
The canonical SMILES for (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride is Cl.OC[C@H](c1ccccc1)N1[C@H](CCCc2ccccc2)CC[C@@H]1CCCc1ccccc1.
What is the InChIKey of (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride?
The InChIKey is YLLZKNMIPGNZNG-BFYGNCCNSA-N. The full InChI is InChI=1S/C30H37NO.ClH/c32-24-30(27-18-8-3-9-19-27)31-28(20-10-16-25-12-4-1-5-13-25)22-23-29(31)21-11-17-26-14-6-2-7-15-26;/h1-9,12-15,18-19,28-30,32H,10-11,16-17,20-24H2;1H/t28-,29+,30-;/m1./s1.
What are the key properties of (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride?
(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride has a molecular weight of 464.09 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride is sourced from PubChem (CID 44598298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).