(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile

C9H12N2O2 — CID 6993010

IUPAC(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1C[C@@H](C#N)C(=O)C1=O
InChIInChI=1S/C9H12N2O2/c1-9(2,3)11-5-6(4-10)7(12)8(11)13/h6H,5H2,1-3H3/t6-/m1/s1
InChIKeyFBPKUDAVWWVKQI-ZCFIWIBFSA-N
MW180.21 g/mol
LogP0.34
Rot. Bonds

About (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile

(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile (PubChem CID 6993010) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile
PubChem CID6993010
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile
SMILESCC(C)(C)N1C[C@@H](C#N)C(=O)C1=O
InChIInChI=1S/C9H12N2O2/c1-9(2,3)11-5-6(4-10)7(12)8(11)13/h6H,5H2,1-3H3/t6-/m1/s1
InChIKeyFBPKUDAVWWVKQI-ZCFIWIBFSA-N
XLogP0.34
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Tert-butylpyrrolidine-2,3-dione
CID 347137
1-Butyl-4,5-dioxopyrrolidine-3-carbonitrile
CID 244307
3-Methyl-1-propan-2-ylpyrrolidine-2,4-dione
CID 130027633
1-Tert-butyl-3-methylpyrrolidine-2,4-dione
CID 130032028
1-Cyclohexyl-4,5-dioxopyrrolidine-3-carbonitrile
CID 244308
1-Tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile
CID 347138
4,5-Dioxo-1-(propan-2-yl)pyrrolidine-3-carbonitrile
CID 244304
1-Acetyl-4-oxopyrrolidine-3-carbonitrile
CID 45480415
1-Methyl-2,4,5-trioxopyrrolidine-3-carbonitrile
CID 53989947
5-Methyl-1-(4-methylpentyl)-2,4-dioxopyrrolidine-3-carbonitrile
CID 90819150
1-Methyl-2,4-dioxopyrrolidine-3-carbonitrile
CID 91473550
1-(3,3-Dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile
CID 91523070

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile (CID 6993010) is (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile is CC(C)(C)N1C[C@@H](C#N)C(=O)C1=O.
What is the InChIKey of (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile?
The InChIKey is FBPKUDAVWWVKQI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2,3)11-5-6(4-10)7(12)8(11)13/h6H,5H2,1-3H3/t6-/m1/s1.
What are the key properties of (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile?
(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 6993010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).