2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid

C13H20N2O4 — CID 21061951

IUPAC2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid
SMILESCC1CC1CN1CCN(C(C)(C)C(=O)O)C(=O)C1=O
InChIInChI=1S/C13H20N2O4/c1-8-6-9(8)7-14-4-5-15(11(17)10(14)16)13(2,3)12(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyNZZRKBPKEXJPAG-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.18
Rot. Bonds4

About 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid

2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid (PubChem CID 21061951) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid
PubChem CID21061951
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid
SMILESCC1CC1CN1CCN(C(C)(C)C(=O)O)C(=O)C1=O
InChIInChI=1S/C13H20N2O4/c1-8-6-9(8)7-14-4-5-15(11(17)10(14)16)13(2,3)12(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyNZZRKBPKEXJPAG-UHFFFAOYSA-N
XLogP0.18
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid (CID 21061951) is 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid is CC1CC1CN1CCN(C(C)(C)C(=O)O)C(=O)C1=O.
What is the InChIKey of 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid?
The InChIKey is NZZRKBPKEXJPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8-6-9(8)7-14-4-5-15(11(17)10(14)16)13(2,3)12(18)19/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid?
2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(2-methylcyclopropyl)methyl]-2,3-dioxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 21061951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).