4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride

C19H26Cl2N2 — CID 3045819

IUPAC4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride
SMILESCCC1(CC)N[C@@H](c2ccccc2)C[C@H]1c1ccncc1.Cl.Cl
InChIInChI=1S/C19H24N2.2ClH/c1-3-19(4-2)17(15-10-12-20-13-11-15)14-18(21-19)16-8-6-5-7-9-16;;/h5-13,17-18,21H,3-4,14H2,1-2H3;2*1H/t17-,18+;;/m0../s1
InChIKeyQGDIRHIYJIJBQP-OAMYOWMRSA-N
MW353.34 g/mol
LogP5.30
Rot. Bonds4

About 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride

4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride (PubChem CID 3045819) has the molecular formula C19H26Cl2N2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride
PubChem CID3045819
Molecular FormulaC19H26Cl2N2
Molecular Weight353.34 g/mol
Exact Mass352.15
IUPAC Name4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride
SMILESCCC1(CC)N[C@@H](c2ccccc2)C[C@H]1c1ccncc1.Cl.Cl
InChIInChI=1S/C19H24N2.2ClH/c1-3-19(4-2)17(15-10-12-20-13-11-15)14-18(21-19)16-8-6-5-7-9-16;;/h5-13,17-18,21H,3-4,14H2,1-2H3;2*1H/t17-,18+;;/m0../s1
InChIKeyQGDIRHIYJIJBQP-OAMYOWMRSA-N
XLogP5.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride?
The IUPAC name of 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride (CID 3045819) is 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride.
What is the SMILES notation for 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride?
The canonical SMILES for 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride is CCC1(CC)N[C@@H](c2ccccc2)C[C@H]1c1ccncc1.Cl.Cl.
What is the InChIKey of 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride?
The InChIKey is QGDIRHIYJIJBQP-OAMYOWMRSA-N. The full InChI is InChI=1S/C19H24N2.2ClH/c1-3-19(4-2)17(15-10-12-20-13-11-15)14-18(21-19)16-8-6-5-7-9-16;;/h5-13,17-18,21H,3-4,14H2,1-2H3;2*1H/t17-,18+;;/m0../s1.
What are the key properties of 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride?
4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride has a molecular weight of 353.34 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-2,2-diethyl-5-phenylpyrrolidin-3-yl]pyridine;dihydrochloride is sourced from PubChem (CID 3045819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).