2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid

C15H21NO4 — CID 102628045

IUPAC2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(C2CCC(C(=O)O)C(C)(C)C2C)C1=O
InChIInChI=1S/C15H21NO4/c1-8-7-12(17)16(13(8)18)11-6-5-10(14(19)20)15(3,4)9(11)2/h7,9-11H,5-6H2,1-4H3,(H,19,20)
InChIKeyHIUJPTCQUKNOPI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.83
Rot. Bonds2

About 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 102628045) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID102628045
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(C2CCC(C(=O)O)C(C)(C)C2C)C1=O
InChIInChI=1S/C15H21NO4/c1-8-7-12(17)16(13(8)18)11-6-5-10(14(19)20)15(3,4)9(11)2/h7,9-11H,5-6H2,1-4H3,(H,19,20)
InChIKeyHIUJPTCQUKNOPI-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (CID 102628045) is 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is CC1=CC(=O)N(C2CCC(C(=O)O)C(C)(C)C2C)C1=O.
What is the InChIKey of 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is HIUJPTCQUKNOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-8-7-12(17)16(13(8)18)11-6-5-10(14(19)20)15(3,4)9(11)2/h7,9-11H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102628045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).