4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine

C18H22N2O — CID 12621391

IUPAC4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine
SMILESCOc1ccc([C@@H]2C[C@H](c3ccncc3)C(C)(C)N2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2)16(13-8-10-19-11-9-13)12-17(20-18)14-4-6-15(21-3)7-5-14/h4-11,16-17,20H,12H2,1-3H3/t16-,17+/m1/s1
InChIKeyGYABHVRATOXVPA-SJORKVTESA-N
MW282.39 g/mol
LogP3.69
Rot. Bonds3

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

4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine (PubChem CID 12621391) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine
PubChem CID12621391
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine
SMILESCOc1ccc([C@@H]2C[C@H](c3ccncc3)C(C)(C)N2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2)16(13-8-10-19-11-9-13)12-17(20-18)14-4-6-15(21-3)7-5-14/h4-11,16-17,20H,12H2,1-3H3/t16-,17+/m1/s1
InChIKeyGYABHVRATOXVPA-SJORKVTESA-N
XLogP3.69
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S,5R)-5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine
CID 3058152
4-[(3R,5S)-5-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine;hydrochloride
CID 158885591
(3R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-3-thiophen-2-ylpyrrolidine
CID 12805916
N-[4-(5,5-dimethyl-4-pyridin-4-ylpyrrolidin-2-yl)phenyl]acetamide
CID 12621398
(2S)-2-(4-methoxyphenyl)azetidine
CID 55278634
(3R,5S)-3-(4-methoxyphenyl)-6,6-dimethyl-5-(4-methylphenyl)piperidin-2-one
CID 162351709
N-(4-methoxyphenyl)-5-pyridin-4-ylpyrazolidine-3-carboxamide
CID 75975398
(3R,5S)-5-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6,6-dimethylpiperidin-2-one
CID 162351732
3-(4-methoxyphenyl)-2-methyl-5-pyridin-4-yl-1,2-oxazolidine
CID 141109770
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650
(2R,4R)-4-(4-methoxyphenyl)-2-methylpyrrolidine
CID 95240960
2,2-dimethyl-6-pyridin-4-ylpiperazine
CID 82403116

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine?
The IUPAC name of 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine (CID 12621391) is 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine.
What is the SMILES notation for 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine?
The canonical SMILES for 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine is COc1ccc([C@@H]2C[C@H](c3ccncc3)C(C)(C)N2)cc1.
What is the InChIKey of 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine?
The InChIKey is GYABHVRATOXVPA-SJORKVTESA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(2)16(13-8-10-19-11-9-13)12-17(20-18)14-4-6-15(21-3)7-5-14/h4-11,16-17,20H,12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine?
4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine has a molecular weight of 282.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine is sourced from PubChem (CID 12621391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).