lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide

C22H33LiN2O4S2 — CID 158883965

IUPAClithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide
SMILESCC(=O)O[C@H]1CCN(c2ccccc2)C1.O[C@H]1CCN(c2ccccc2)C1.S.S.[Li+].[OH-]
InChIInChI=1S/C12H15NO2.C10H13NO.Li.H2O.2H2S/c1-10(14)15-12-7-8-13(9-12)11-5-3-2-4-6-11;12-10-6-7-11(8-10)9-4-2-1-3-5-9;;;;/h2-6,12H,7-9H2,1H3;1-5,10,12H,6-8H2;;3*1H2/q;;+1;;;/p-1/t12-;10-;;;;/m00..../s1
InChIKeyJDJNEJJXHNCVSF-WUDGKLTDSA-M
MW460.59 g/mol
LogP0.14
Rot. Bonds3

About lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide

lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide (PubChem CID 158883965) has the molecular formula C22H33LiN2O4S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide.

Molecular Properties

Compound Namelithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide
PubChem CID158883965
Molecular FormulaC22H33LiN2O4S2
Molecular Weight460.59 g/mol
Exact Mass460.20
IUPAC Namelithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide
SMILESCC(=O)O[C@H]1CCN(c2ccccc2)C1.O[C@H]1CCN(c2ccccc2)C1.S.S.[Li+].[OH-]
InChIInChI=1S/C12H15NO2.C10H13NO.Li.H2O.2H2S/c1-10(14)15-12-7-8-13(9-12)11-5-3-2-4-6-11;12-10-6-7-11(8-10)9-4-2-1-3-5-9;;;;/h2-6,12H,7-9H2,1H3;1-5,10,12H,6-8H2;;3*1H2/q;;+1;;;/p-1/t12-;10-;;;;/m00..../s1
InChIKeyJDJNEJJXHNCVSF-WUDGKLTDSA-M
XLogP0.14
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenylpyrrolidin-3-ol
CID 11171152
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
(1-phenylpiperidin-4-yl) 2,2-dimethylpropanoate
CID 174723851
1-phenylpiperidin-4-ol;dihydrochloride
CID 174840165
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
1-(3-hydroxyphenyl)pyrrolidin-3-ol
CID 90894280
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
ethane;1-(3-methylphenyl)pyrrolidin-3-ol
CID 168922938
[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
CID 86590479
3-methoxy-1-phenylpiperidine
CID 70382121
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide?
The IUPAC name of lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide (CID 158883965) is lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide.
What is the SMILES notation for lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide?
The canonical SMILES for lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide is CC(=O)O[C@H]1CCN(c2ccccc2)C1.O[C@H]1CCN(c2ccccc2)C1.S.S.[Li+].[OH-].
What is the InChIKey of lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide?
The InChIKey is JDJNEJJXHNCVSF-WUDGKLTDSA-M. The full InChI is InChI=1S/C12H15NO2.C10H13NO.Li.H2O.2H2S/c1-10(14)15-12-7-8-13(9-12)11-5-3-2-4-6-11;12-10-6-7-11(8-10)9-4-2-1-3-5-9;;;;/h2-6,12H,7-9H2,1H3;1-5,10,12H,6-8H2;;3*1H2/q;;+1;;;/p-1/t12-;10-;;;;/m00..../s1.
What are the key properties of lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide?
lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide has a molecular weight of 460.59 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide is sourced from PubChem (CID 158883965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).