N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide

C9H12N2O3 — CID 138756827

IUPACN-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H]1CC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-5(2)3-7(12)10-6-4-8(13)11-9(6)14/h3,6H,4H2,1-2H3,(H,10,12)(H,11,13,14)/t6-/m0/s1
InChIKeyRSHQAELIOFFTCL-LURJTMIESA-N
MW196.21 g/mol
LogP-0.52
Rot. Bonds2

About N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide

N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide (PubChem CID 138756827) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide
PubChem CID138756827
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC NameN-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H]1CC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-5(2)3-7(12)10-6-4-8(13)11-9(6)14/h3,6H,4H2,1-2H3,(H,10,12)(H,11,13,14)/t6-/m0/s1
InChIKeyRSHQAELIOFFTCL-LURJTMIESA-N
XLogP-0.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide (CID 138756827) is N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O.
What is the InChIKey of N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide?
The InChIKey is RSHQAELIOFFTCL-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(2)3-7(12)10-6-4-8(13)11-9(6)14/h3,6H,4H2,1-2H3,(H,10,12)(H,11,13,14)/t6-/m0/s1.
What are the key properties of N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide?
N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide has a molecular weight of 196.21 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,5-dioxopyrrolidin-3-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 138756827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).