3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione

C18H25NO2 — CID 130438738

IUPAC3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1cccc(C)c1
InChIInChI=1S/C18H25NO2/c1-5-18(3,4)16(20)17(21)19-11-7-10-15(19)14-9-6-8-13(2)12-14/h6,8-9,12,15H,5,7,10-11H2,1-4H3
InChIKeyGREFRTKVRGXMDP-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.66
Rot. Bonds4

About 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 130438738) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
PubChem CID130438738
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1cccc(C)c1
InChIInChI=1S/C18H25NO2/c1-5-18(3,4)16(20)17(21)19-11-7-10-15(19)14-9-6-8-13(2)12-14/h6,8-9,12,15H,5,7,10-11H2,1-4H3
InChIKeyGREFRTKVRGXMDP-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione (CID 130438738) is 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCC1c1cccc(C)c1.
What is the InChIKey of 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is GREFRTKVRGXMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-18(3,4)16(20)17(21)19-11-7-10-15(19)14-9-6-8-13(2)12-14/h6,8-9,12,15H,5,7,10-11H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 287.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 130438738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).