[(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide

C15H31N2O2ReRf- — CID 158084353

IUPAC[(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide
SMILESCN1C[CH-]C(C)(C)C1.C[C@]1(CO)CNC[C@@]1(C)CO.[Re].[Rf]
InChIInChI=1S/C8H17NO2.C7H14N.Re.Rf/c1-7(5-10)3-9-4-8(7,2)6-11;1-7(2)4-5-8(3)6-7;;/h9-11H,3-6H2,1-2H3;4H,5-6H2,1-3H3;;/q;-1;;/t7-,8+;;;
InChIKeyJGBJTPYUDZEIEJ-UZCMYEMWSA-N
MW724.63 g/mol
LogP0.75
Rot. Bonds2

About [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide

[(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide (PubChem CID 158084353) has the molecular formula C15H31N2O2ReRf- and a molecular weight of 724.63 g/mol. Its IUPAC name is [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide.

Molecular Properties

Compound Name[(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide
PubChem CID158084353
Molecular FormulaC15H31N2O2ReRf-
Molecular Weight724.63 g/mol
Exact Mass725.32
IUPAC Name[(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide
SMILESCN1C[CH-]C(C)(C)C1.C[C@]1(CO)CNC[C@@]1(C)CO.[Re].[Rf]
InChIInChI=1S/C8H17NO2.C7H14N.Re.Rf/c1-7(5-10)3-9-4-8(7,2)6-11;1-7(2)4-5-8(3)6-7;;/h9-11H,3-6H2,1-2H3;4H,5-6H2,1-3H3;;/q;-1;;/t7-,8+;;;
InChIKeyJGBJTPYUDZEIEJ-UZCMYEMWSA-N
XLogP0.75
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.63
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide?
The IUPAC name of [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide (CID 158084353) is [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide.
What is the SMILES notation for [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide?
The canonical SMILES for [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide is CN1C[CH-]C(C)(C)C1.C[C@]1(CO)CNC[C@@]1(C)CO.[Re].[Rf].
What is the InChIKey of [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide?
The InChIKey is JGBJTPYUDZEIEJ-UZCMYEMWSA-N. The full InChI is InChI=1S/C8H17NO2.C7H14N.Re.Rf/c1-7(5-10)3-9-4-8(7,2)6-11;1-7(2)4-5-8(3)6-7;;/h9-11H,3-6H2,1-2H3;4H,5-6H2,1-3H3;;/q;-1;;/t7-,8+;;;.
What are the key properties of [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide?
[(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide has a molecular weight of 724.63 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol;rhenium;rutherfordium;1,3,3-trimethylpyrrolidin-4-ide is sourced from PubChem (CID 158084353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).