1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

C13H19N3O5 — CID 66061246

IUPAC1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)N2CC(=O)NC(=O)C2)(C(=O)O)CC1
InChIInChI=1S/C13H19N3O5/c1-8-2-4-13(5-3-8,11(19)20)15-12(21)16-6-9(17)14-10(18)7-16/h8H,2-7H2,1H3,(H,15,21)(H,19,20)(H,14,17,18)
InChIKeyAKDNBGLUJNWOQN-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.31
Rot. Bonds2

About 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 66061246) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID66061246
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)N2CC(=O)NC(=O)C2)(C(=O)O)CC1
InChIInChI=1S/C13H19N3O5/c1-8-2-4-13(5-3-8,11(19)20)15-12(21)16-6-9(17)14-10(18)7-16/h8H,2-7H2,1H3,(H,15,21)(H,19,20)(H,14,17,18)
InChIKeyAKDNBGLUJNWOQN-UHFFFAOYSA-N
XLogP-0.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 66061246) is 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)N2CC(=O)NC(=O)C2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is AKDNBGLUJNWOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8-2-4-13(5-3-8,11(19)20)15-12(21)16-6-9(17)14-10(18)7-16/h8H,2-7H2,1H3,(H,15,21)(H,19,20)(H,14,17,18).
What are the key properties of 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dioxopiperazine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66061246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).