1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one

C20H25N3O3 — CID 166410956

IUPAC1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCN(C(=O)C2CCN(c3ccc(C)cc3)C2=O)[C@@H](C)C1
InChIInChI=1S/C20H25N3O3/c1-4-18(24)21-11-12-22(15(3)13-21)19(25)17-9-10-23(20(17)26)16-7-5-14(2)6-8-16/h4-8,15,17H,1,9-13H2,2-3H3/t15-,17?/m0/s1
InChIKeyYRRIFTYXGBSVDQ-MYJWUSKBSA-N
MW355.44 g/mol
LogP1.59
Rot. Bonds3

About 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one

1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 166410956) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID166410956
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCN(C(=O)C2CCN(c3ccc(C)cc3)C2=O)[C@@H](C)C1
InChIInChI=1S/C20H25N3O3/c1-4-18(24)21-11-12-22(15(3)13-21)19(25)17-9-10-23(20(17)26)16-7-5-14(2)6-8-16/h4-8,15,17H,1,9-13H2,2-3H3/t15-,17?/m0/s1
InChIKeyYRRIFTYXGBSVDQ-MYJWUSKBSA-N
XLogP1.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 86938919
3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124694731
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 46062404
(3R)-4-(cyclobutanecarbonyl)-3-methyl-1-(4-methylphenyl)piperazin-2-one
CID 93322251
N-(2-hydroxypropyl)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 110902995
2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 166214093
4-acetyl-3-methyl-1-(4-methylphenyl)piperazin-2-one
CID 24716337
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
(4R)-1-(4-methylphenyl)-4-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 9375191

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one (CID 166410956) is 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one is C=CC(=O)N1CCN(C(=O)C2CCN(c3ccc(C)cc3)C2=O)[C@@H](C)C1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is YRRIFTYXGBSVDQ-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-18(24)21-11-12-22(15(3)13-21)19(25)17-9-10-23(20(17)26)16-7-5-14(2)6-8-16/h4-8,15,17H,1,9-13H2,2-3H3/t15-,17?/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one?
1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 355.44 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 166410956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).