(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one

C19H19NO3 — CID 69040157

IUPAC(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
SMILESCc1ccccc1-c1ccc(C(=O)N2CC(=O)C[C@H]2CO)cc1
InChIInChI=1S/C19H19NO3/c1-13-4-2-3-5-18(13)14-6-8-15(9-7-14)19(23)20-11-17(22)10-16(20)12-21/h2-9,16,21H,10-12H2,1H3/t16-/m0/s1
InChIKeyCKACLTLWGSHBQM-INIZCTEOSA-N
MW309.37 g/mol
LogP2.44
Rot. Bonds3

About (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one

(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one (PubChem CID 69040157) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one.

Molecular Properties

Compound Name(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
PubChem CID69040157
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
SMILESCc1ccccc1-c1ccc(C(=O)N2CC(=O)C[C@H]2CO)cc1
InChIInChI=1S/C19H19NO3/c1-13-4-2-3-5-18(13)14-6-8-15(9-7-14)19(23)20-11-17(22)10-16(20)12-21/h2-9,16,21H,10-12H2,1H3/t16-/m0/s1
InChIKeyCKACLTLWGSHBQM-INIZCTEOSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 69457890
[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
CID 142847951
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanethione
CID 166718574
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969950
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 138810391
N-[(3R)-3-hydroxy-3-phenylpropyl]-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969899
[(2S)-4-oxo-1-(4-phenylbenzoyl)pyrrolidin-2-yl] acetate
CID 69036431
[4-(2,3-dimethylphenyl)-2-methylphenyl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone
CID 178063728
[2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 72807488
(2S)-2-(hydroxymethyl)-N-[4-(2-methylphenyl)phenyl]piperidine-1-carboxamide
CID 125168729
(2R)-2-methyl-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidin-1-ium-1-carboxylic acid
CID 90986942

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one?
The IUPAC name of (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one (CID 69040157) is (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one.
What is the SMILES notation for (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one?
The canonical SMILES for (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one is Cc1ccccc1-c1ccc(C(=O)N2CC(=O)C[C@H]2CO)cc1.
What is the InChIKey of (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one?
The InChIKey is CKACLTLWGSHBQM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-4-2-3-5-18(13)14-6-8-15(9-7-14)19(23)20-11-17(22)10-16(20)12-21/h2-9,16,21H,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one?
(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one has a molecular weight of 309.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one is sourced from PubChem (CID 69040157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).