1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid

C13H16N2O5 — CID 69296392

IUPAC1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H16N2O5/c14-11(18)13(12(19)20)5-3-8(4-6-13)7-15-9(16)1-2-10(15)17/h1-2,8H,3-7H2,(H2,14,18)(H,19,20)
InChIKeyPPXMBXXHUUQTDM-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.34
Rot. Bonds4

About 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid

1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 69296392) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID69296392
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H16N2O5/c14-11(18)13(12(19)20)5-3-8(4-6-13)7-15-9(16)1-2-10(15)17/h1-2,8H,3-7H2,(H2,14,18)(H,19,20)
InChIKeyPPXMBXXHUUQTDM-UHFFFAOYSA-N
XLogP-0.34
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 69296392) is 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is NC(=O)C1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PPXMBXXHUUQTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-11(18)13(12(19)20)5-3-8(4-6-13)7-15-9(16)1-2-10(15)17/h1-2,8H,3-7H2,(H2,14,18)(H,19,20).
What are the key properties of 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69296392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).