5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid

C10H13N3O4 — CID 107439870

IUPAC5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid
SMILESC#CCNC(=O)CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H13N3O4/c1-2-3-11-8(14)5-13-6-9(15)12-4-7(13)10(16)17/h1,7H,3-6H2,(H,11,14)(H,12,15)(H,16,17)
InChIKeyHSJUJCPCMHOOOS-UHFFFAOYSA-N
MW239.23 g/mol
LogP-2.38
Rot. Bonds4

About 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid

5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid (PubChem CID 107439870) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid
PubChem CID107439870
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid
SMILESC#CCNC(=O)CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H13N3O4/c1-2-3-11-8(14)5-13-6-9(15)12-4-7(13)10(16)17/h1,7H,3-6H2,(H,11,14)(H,12,15)(H,16,17)
InChIKeyHSJUJCPCMHOOOS-UHFFFAOYSA-N
XLogP-2.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439547
5-oxo-1-pent-4-ynylpiperazine-2-carboxylic acid
CID 107439682
1-[2-(cycloheptylamino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439854
1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439604
1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
CID 107439980
1-octyl-5-oxopiperazine-2-carboxylic acid
CID 107439699
1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
CID 107439843
1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439659
3-methyl-1-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 102785060
2-(2,5-dimethylpiperazin-1-yl)-N-prop-2-ynylacetamide
CID 64980630
1-(methylsulfamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435552
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid (CID 107439870) is 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid is C#CCNC(=O)CN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid?
The InChIKey is HSJUJCPCMHOOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-2-3-11-8(14)5-13-6-9(15)12-4-7(13)10(16)17/h1,7H,3-6H2,(H,11,14)(H,12,15)(H,16,17).
What are the key properties of 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid?
5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 107439870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).