3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid

C13H19NO4 — CID 103499629

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1C(=O)N(C2CCCC(C(=O)O)C2)C(=O)C1C
InChIInChI=1S/C13H19NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-4-9(6-10)13(17)18/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyRSLCVOVNQZHEDZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds2

About 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid

3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 103499629) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID103499629
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1C(=O)N(C2CCCC(C(=O)O)C2)C(=O)C1C
InChIInChI=1S/C13H19NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-4-9(6-10)13(17)18/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyRSLCVOVNQZHEDZ-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)cyclopentane-1-carboxylic acid
CID 114173319
1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690108
3-(4-methylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79695493
3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 70920708
cis-(1R,3S)-3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)cyclopentane-1-carboxylic acid
CID 106321907
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid
CID 63043855
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 168695572
(1R,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 98112266
3-(3,3-dimethoxyazetidin-1-yl)cyclohexane-1-carboxylic acid
CID 79695707
(3R)-3-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 70920669

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid (CID 103499629) is 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid is CC1C(=O)N(C2CCCC(C(=O)O)C2)C(=O)C1C.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is RSLCVOVNQZHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-4-9(6-10)13(17)18/h7-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid?
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103499629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).