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

C19H22N2O2 — CID 110202750

IUPAC(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)cc1C
InChIInChI=1S/C19H22N2O2/c1-13-3-4-16(9-14(13)2)19(23)21-10-17(12-22)18(11-21)15-5-7-20-8-6-15/h3-9,17-18,22H,10-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyQEWSSWFHHDJJFA-ROUUACIJSA-N
MW310.40 g/mol
LogP2.55
Rot. Bonds3

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

(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 110202750) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID110202750
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)cc1C
InChIInChI=1S/C19H22N2O2/c1-13-3-4-16(9-14(13)2)19(23)21-10-17(12-22)18(11-21)15-5-7-20-8-6-15/h3-9,17-18,22H,10-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyQEWSSWFHHDJJFA-ROUUACIJSA-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,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 110203371
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202749
[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110202770
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
(1-ethylpyrazol-3-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202784
(3,4-dimethylphenyl)-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]methanone
CID 154866258
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70774783
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
(3,4-dimethylphenyl)-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72892381
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 110202750) is (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is QEWSSWFHHDJJFA-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-3-4-16(9-14(13)2)19(23)21-10-17(12-22)18(11-21)15-5-7-20-8-6-15/h3-9,17-18,22H,10-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-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,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110202750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).