2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid

C13H19N3O5 — CID 81157435

IUPAC2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESCC1C(=O)NC(=O)CN1C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C13H19N3O5/c1-8-11(20)15-9(17)6-16(8)12(21)14-7-13(3-2-4-13)5-10(18)19/h8H,2-7H2,1H3,(H,14,21)(H,18,19)(H,15,17,20)
InChIKeyNFXMIJCCVUZILF-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.31
Rot. Bonds4

About 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81157435) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81157435
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESCC1C(=O)NC(=O)CN1C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C13H19N3O5/c1-8-11(20)15-9(17)6-16(8)12(21)14-7-13(3-2-4-13)5-10(18)19/h8H,2-7H2,1H3,(H,14,21)(H,18,19)(H,15,17,20)
InChIKeyNFXMIJCCVUZILF-UHFFFAOYSA-N
XLogP-0.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid (CID 81157435) is 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid is CC1C(=O)NC(=O)CN1C(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is NFXMIJCCVUZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8-11(20)15-9(17)6-16(8)12(21)14-7-13(3-2-4-13)5-10(18)19/h8H,2-7H2,1H3,(H,14,21)(H,18,19)(H,15,17,20).
What are the key properties of 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 297.31 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81157435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).