(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

C19H22N2O2 — CID 110203371

IUPAC(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cc1C
InChIInChI=1S/C19H22N2O2/c1-13-6-7-15(9-14(13)2)19(23)21-10-16(12-22)17(11-21)18-5-3-4-8-20-18/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyHSBFAPGQNHSBOO-DLBZAZTESA-N
MW310.40 g/mol
LogP2.55
Rot. Bonds3

About (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (PubChem CID 110203371) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
PubChem CID110203371
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cc1C
InChIInChI=1S/C19H22N2O2/c1-13-6-7-15(9-14(13)2)19(23)21-10-16(12-22)17(11-21)18-5-3-4-8-20-18/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyHSBFAPGQNHSBOO-DLBZAZTESA-N
XLogP2.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202750
2-ethoxy-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
CID 110203331
(2-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 110203332
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 110203319
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 110203400
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 156611412
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 110203307
(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112556
(3,4-dimethylphenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058149
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202749
[3-(cyclopropylmethoxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 156611517

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (CID 110203371) is (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is HSBFAPGQNHSBOO-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-6-7-15(9-14(13)2)19(23)21-10-16(12-22)17(11-21)18-5-3-4-8-20-18/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 310.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110203371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).