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

C24H32ClNO3 — CID 58481486

IUPAC4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(C)(C)CCl)C3)C2=O)c(C)c1
InChIInChI=1S/C24H32ClNO3/c1-14-8-15(2)20(16(3)9-14)21-19(27)11-18(22(21)28)10-17-6-7-26(12-17)23(29)24(4,5)13-25/h8-9,17-18,21H,6-7,10-13H2,1-5H3
InChIKeyWRBXRMPQKXSRDZ-UHFFFAOYSA-N
MW417.98 g/mol
LogP4.36
Rot. Bonds5

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

4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481486) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481486
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(C)(C)CCl)C3)C2=O)c(C)c1
InChIInChI=1S/C24H32ClNO3/c1-14-8-15(2)20(16(3)9-14)21-19(27)11-18(22(21)28)10-17-6-7-26(12-17)23(29)24(4,5)13-25/h8-9,17-18,21H,6-7,10-13H2,1-5H3
InChIKeyWRBXRMPQKXSRDZ-UHFFFAOYSA-N
XLogP4.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481619
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481494
S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate
CID 58481632
4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481515
2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
CID 140707308
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
3-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 112624833
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683926
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 165440983
3-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 64569299
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481486) is 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C(C)(C)CCl)C3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is WRBXRMPQKXSRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO3/c1-14-8-15(2)20(16(3)9-14)21-19(27)11-18(22(21)28)10-17-6-7-26(12-17)23(29)24(4,5)13-25/h8-9,17-18,21H,6-7,10-13H2,1-5H3.
What are the key properties of 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 417.98 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).