(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide

C8H12N2O4 — CID 67498291

IUPAC(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)C[C@@H](C(N)=O)C1=O
InChIInChI=1S/C8H12N2O4/c1-14-3-2-10-6(11)4-5(7(9)12)8(10)13/h5H,2-4H2,1H3,(H2,9,12)/t5-/m0/s1
InChIKeyVJADNLVRYHJXJJ-YFKPBYRVSA-N
MW200.19 g/mol
LogP-1.51
Rot. Bonds4

About (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide

(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide (PubChem CID 67498291) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide
PubChem CID67498291
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)C[C@@H](C(N)=O)C1=O
InChIInChI=1S/C8H12N2O4/c1-14-3-2-10-6(11)4-5(7(9)12)8(10)13/h5H,2-4H2,1H3,(H2,9,12)/t5-/m0/s1
InChIKeyVJADNLVRYHJXJJ-YFKPBYRVSA-N
XLogP-1.51
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide (CID 67498291) is (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide is COCCN1C(=O)C[C@@H](C(N)=O)C1=O.
What is the InChIKey of (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is VJADNLVRYHJXJJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-14-3-2-10-6(11)4-5(7(9)12)8(10)13/h5H,2-4H2,1H3,(H2,9,12)/t5-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide?
(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 200.19 g/mol, XLogP of -1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 67498291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).