4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride

C17H20Cl2N2 — CID 158885591

IUPAC4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride
SMILESCC1(C)N[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccncc1.Cl
InChIInChI=1S/C17H19ClN2.ClH/c1-17(2)15(12-7-9-19-10-8-12)11-16(20-17)13-3-5-14(18)6-4-13;/h3-10,15-16,20H,11H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyKQWISVGVFTZDRV-RCPFAERMSA-N
MW323.27 g/mol
LogP4.75
Rot. Bonds2

About 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride

4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride (PubChem CID 158885591) has the molecular formula C17H20Cl2N2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride
PubChem CID158885591
Molecular FormulaC17H20Cl2N2
Molecular Weight323.27 g/mol
Exact Mass322.10
IUPAC Name4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride
SMILESCC1(C)N[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccncc1.Cl
InChIInChI=1S/C17H19ClN2.ClH/c1-17(2)15(12-7-9-19-10-8-12)11-16(20-17)13-3-5-14(18)6-4-13;/h3-10,15-16,20H,11H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyKQWISVGVFTZDRV-RCPFAERMSA-N
XLogP4.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride?
The IUPAC name of 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride (CID 158885591) is 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride.
What is the SMILES notation for 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride?
The canonical SMILES for 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride is CC1(C)N[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccncc1.Cl.
What is the InChIKey of 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride?
The InChIKey is KQWISVGVFTZDRV-RCPFAERMSA-N. The full InChI is InChI=1S/C17H19ClN2.ClH/c1-17(2)15(12-7-9-19-10-8-12)11-16(20-17)13-3-5-14(18)6-4-13;/h3-10,15-16,20H,11H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride?
4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride has a molecular weight of 323.27 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride is sourced from PubChem (CID 158885591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).