5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid

C7H11N3O4 — CID 66617104

IUPAC5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid
SMILESCN1C(=O)C(C(N)=O)NCC1C(=O)O
InChIInChI=1S/C7H11N3O4/c1-10-3(7(13)14)2-9-4(5(8)11)6(10)12/h3-4,9H,2H2,1H3,(H2,8,11)(H,13,14)
InChIKeyBENGADJBCGECKG-UHFFFAOYSA-N
MW201.18 g/mol
LogP-2.64
Rot. Bonds2

About 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid

5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid (PubChem CID 66617104) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid
PubChem CID66617104
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid
SMILESCN1C(=O)C(C(N)=O)NCC1C(=O)O
InChIInChI=1S/C7H11N3O4/c1-10-3(7(13)14)2-9-4(5(8)11)6(10)12/h3-4,9H,2H2,1H3,(H2,8,11)(H,13,14)
InChIKeyBENGADJBCGECKG-UHFFFAOYSA-N
XLogP-2.64
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-2.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid?
The IUPAC name of 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid (CID 66617104) is 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid is CN1C(=O)C(C(N)=O)NCC1C(=O)O.
What is the InChIKey of 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid?
The InChIKey is BENGADJBCGECKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-10-3(7(13)14)2-9-4(5(8)11)6(10)12/h3-4,9H,2H2,1H3,(H2,8,11)(H,13,14).
What are the key properties of 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid?
5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid has a molecular weight of 201.18 g/mol, XLogP of -2.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-1-methyl-6-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 66617104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).