(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate

C12H12N2O6 — CID 164785156

IUPAC(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate
SMILESCC[C@@H](C(=O)ON1C(=O)C=CC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O6/c1-2-7(13-8(15)3-4-9(13)16)12(19)20-14-10(17)5-6-11(14)18/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyOMWRIQUVVAXNEP-ZETCQYMHSA-N
MW280.24 g/mol
LogP-0.70
Rot. Bonds4

About (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate

(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate (PubChem CID 164785156) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate
PubChem CID164785156
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate
SMILESCC[C@@H](C(=O)ON1C(=O)C=CC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O6/c1-2-7(13-8(15)3-4-9(13)16)12(19)20-14-10(17)5-6-11(14)18/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyOMWRIQUVVAXNEP-ZETCQYMHSA-N
XLogP-0.70
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-hydroxypropanoate
CID 167101297
2-(2,5-dioxopyrrolidin-1-yl)butaneselenoic Se-acid
CID 173433095
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
CID 130281915
(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 22159166
octyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 139844277
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139426376
(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
2-(2,5-dioxopyrrolidin-1-yl)-3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 146298855
(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate
CID 174535443
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
methyl 2,3-bis(2,5-dioxopyrrolidin-1-yl)propanoate
CID 155803355
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate (CID 164785156) is (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate is CC[C@@H](C(=O)ON1C(=O)C=CC1=O)N1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate?
The InChIKey is OMWRIQUVVAXNEP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-2-7(13-8(15)3-4-9(13)16)12(19)20-14-10(17)5-6-11(14)18/h5-7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate?
(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate has a molecular weight of 280.24 g/mol, XLogP of -0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate is sourced from PubChem (CID 164785156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).