1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid

C16H25NO4 — CID 61291676

IUPAC1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
SMILESCCC1(CC)CC(=O)N(C2(C(=O)O)CCCC(C)C2)C1=O
InChIInChI=1S/C16H25NO4/c1-4-15(5-2)10-12(18)17(13(15)19)16(14(20)21)8-6-7-11(3)9-16/h11H,4-10H2,1-3H3,(H,20,21)
InChIKeyGTPVQQVIOBEAJF-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.59
Rot. Bonds4

About 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid

1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61291676) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
PubChem CID61291676
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
SMILESCCC1(CC)CC(=O)N(C2(C(=O)O)CCCC(C)C2)C1=O
InChIInChI=1S/C16H25NO4/c1-4-15(5-2)10-12(18)17(13(15)19)16(14(20)21)8-6-7-11(3)9-16/h11H,4-10H2,1-3H3,(H,20,21)
InChIKeyGTPVQQVIOBEAJF-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.59
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 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid (CID 61291676) is 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid is CCC1(CC)CC(=O)N(C2(C(=O)O)CCCC(C)C2)C1=O.
What is the InChIKey of 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is GTPVQQVIOBEAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-15(5-2)10-12(18)17(13(15)19)16(14(20)21)8-6-7-11(3)9-16/h11H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid?
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).