1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid

C12H18N4O5 — CID 107439289

IUPAC1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCNC(=O)C2CC2)C(C(=O)O)CN1
InChIInChI=1S/C12H18N4O5/c17-9-6-16(8(5-15-9)11(19)20)12(21)14-4-3-13-10(18)7-1-2-7/h7-8H,1-6H2,(H,13,18)(H,14,21)(H,15,17)(H,19,20)
InChIKeyXLWKMAHLKBITRZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP-1.89
Rot. Bonds5

About 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439289) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107439289
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCNC(=O)C2CC2)C(C(=O)O)CN1
InChIInChI=1S/C12H18N4O5/c17-9-6-16(8(5-15-9)11(19)20)12(21)14-4-3-13-10(18)7-1-2-7/h7-8H,1-6H2,(H,13,18)(H,14,21)(H,15,17)(H,19,20)
InChIKeyXLWKMAHLKBITRZ-UHFFFAOYSA-N
XLogP-1.89
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437245
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929
5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid
CID 107439094
1-[3-(methanesulfonamido)propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106340351
1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106039103
1-(cyclohexylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435082
5-oxo-1-(2,3,3-trimethylbutylcarbamoyl)piperazine-2-carboxylic acid
CID 107439163
1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107439258
1-(morpholin-4-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107439148
1-(2-cyclopropylpropan-2-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 114111615
5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
CID 107438867
1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106038391

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107439289) is 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)NCCNC(=O)C2CC2)C(C(=O)O)CN1.
What is the InChIKey of 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XLWKMAHLKBITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c17-9-6-16(8(5-15-9)11(19)20)12(21)14-4-3-13-10(18)7-1-2-7/h7-8H,1-6H2,(H,13,18)(H,14,21)(H,15,17)(H,19,20).
What are the key properties of 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of -1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).