4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid

C13H18N2O6 — CID 115291678

IUPAC4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCN1C(=O)CCC1=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H18N2O6/c16-9(3-6-15-10(17)1-2-11(15)18)14-13(12(19)20)4-7-21-8-5-13/h1-8H2,(H,14,16)(H,19,20)
InChIKeyVCMKHMQKHDTCCK-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.72
Rot. Bonds5

About 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid

4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid (PubChem CID 115291678) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid
PubChem CID115291678
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCN1C(=O)CCC1=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H18N2O6/c16-9(3-6-15-10(17)1-2-11(15)18)14-13(12(19)20)4-7-21-8-5-13/h1-8H2,(H,14,16)(H,19,20)
InChIKeyVCMKHMQKHDTCCK-UHFFFAOYSA-N
XLogP-0.72
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]cyclobutane-1-carboxylic acid
CID 81164798
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
CID 103954131
3-(2,5-dioxopyrrolidin-1-yl)-N-[(3R)-3-methyloxolan-3-yl]propanamide
CID 97244449
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747
4-(4-aminobutanoylamino)oxane-4-carboxylic acid
CID 115292423
4-[[2-(2-oxoazepan-1-yl)acetyl]amino]oxane-4-carboxylic acid
CID 115291594
2-[1-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]cyclobutyl]acetic acid
CID 79845575
4-(4-aminopentanoylamino)oxane-4-carboxylic acid
CID 115292369
2-[4-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119215641
3-(2,5-dioxopyrrolidin-1-yl)-N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]propanamide
CID 91957375
1-[[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445266
4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291568

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid (CID 115291678) is 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid is O=C(CCN1C(=O)CCC1=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid?
The InChIKey is VCMKHMQKHDTCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c16-9(3-6-15-10(17)1-2-11(15)18)14-13(12(19)20)4-7-21-8-5-13/h1-8H2,(H,14,16)(H,19,20).
What are the key properties of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid?
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).