4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C12H17N3O4 — CID 79211540

IUPAC4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCN1CCN(C(=O)NC2C=CC(C(=O)O)C2)CC1=O
InChIInChI=1S/C12H17N3O4/c1-14-4-5-15(7-10(14)16)12(19)13-9-3-2-8(6-9)11(17)18/h2-3,8-9H,4-7H2,1H3,(H,13,19)(H,17,18)
InChIKeyUDZWGWWRQORXIT-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.50
Rot. Bonds2

About 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79211540) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79211540
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCN1CCN(C(=O)NC2C=CC(C(=O)O)C2)CC1=O
InChIInChI=1S/C12H17N3O4/c1-14-4-5-15(7-10(14)16)12(19)13-9-3-2-8(6-9)11(17)18/h2-3,8-9H,4-7H2,1H3,(H,13,19)(H,17,18)
InChIKeyUDZWGWWRQORXIT-UHFFFAOYSA-N
XLogP-0.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79211540) is 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is CN1CCN(C(=O)NC2C=CC(C(=O)O)C2)CC1=O.
What is the InChIKey of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is UDZWGWWRQORXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14-4-5-15(7-10(14)16)12(19)13-9-3-2-8(6-9)11(17)18/h2-3,8-9H,4-7H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79211540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).