4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C21H29NO4S — CID 58481494

IUPAC4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(S(C)(=O)=O)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H29NO4S/c1-13-9-14(2)19(15(3)10-13)20-18(23)12-17(21(20)24)11-16-5-7-22(8-6-16)27(4,25)26/h9-10,16-17,20H,5-8,11-12H2,1-4H3
InChIKeyUKRPACVTXZWZEQ-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.92
Rot. Bonds4

About 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481494) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481494
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(S(C)(=O)=O)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H29NO4S/c1-13-9-14(2)19(15(3)10-13)20-18(23)12-17(21(20)24)11-16-5-7-22(8-6-16)27(4,25)26/h9-10,16-17,20H,5-8,11-12H2,1-4H3
InChIKeyUKRPACVTXZWZEQ-UHFFFAOYSA-N
XLogP2.92
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481515
4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481619
4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481486
S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate
CID 58481632
2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
CID 140707308
5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 91158954
4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684084
N-tert-butyl-2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]acetamide
CID 130362650
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683926
4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 89062412
4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 123578092
1-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998743

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481494) is 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(S(C)(=O)=O)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is UKRPACVTXZWZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-13-9-14(2)19(15(3)10-13)20-18(23)12-17(21(20)24)11-16-5-7-22(8-6-16)27(4,25)26/h9-10,16-17,20H,5-8,11-12H2,1-4H3.
What are the key properties of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 391.53 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).