(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'}

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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).