4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H26N2O4 — CID 119229691

IUPAC4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)NC3CCC(C(=O)O)CC3)C2=O)cc1C
InChIInChI=1S/C20H26N2O4/c1-12-3-8-16(11-13(12)2)22-10-9-17(19(22)24)18(23)21-15-6-4-14(5-7-15)20(25)26/h3,8,11,14-15,17H,4-7,9-10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyBPGQWIQTXLEGRR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.42
Rot. Bonds4

About 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229691) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229691
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)NC3CCC(C(=O)O)CC3)C2=O)cc1C
InChIInChI=1S/C20H26N2O4/c1-12-3-8-16(11-13(12)2)22-10-9-17(19(22)24)18(23)21-15-6-4-14(5-7-15)20(25)26/h3,8,11,14-15,17H,4-7,9-10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyBPGQWIQTXLEGRR-UHFFFAOYSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 119229691) is 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(N2CCC(C(=O)NC3CCC(C(=O)O)CC3)C2=O)cc1C.
What is the InChIKey of 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BPGQWIQTXLEGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-3-8-16(11-13(12)2)22-10-9-17(19(22)24)18(23)21-15-6-4-14(5-7-15)20(25)26/h3,8,11,14-15,17H,4-7,9-10H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).