N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide

C13H20N2O2 — CID 42216948

IUPACN-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CC(=O)N(CC(C)(C)C)C1
InChIInChI=1S/C13H20N2O2/c1-5-6-11(16)14-10-7-12(17)15(8-10)9-13(2,3)4/h10H,7-9H2,1-4H3,(H,14,16)/t10-/m0/s1
InChIKeyZUUWIZFGQKQMRT-JTQLQIEISA-N
MW236.31 g/mol
LogP0.77
Rot. Bonds2

About N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide

N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide (PubChem CID 42216948) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide
PubChem CID42216948
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CC(=O)N(CC(C)(C)C)C1
InChIInChI=1S/C13H20N2O2/c1-5-6-11(16)14-10-7-12(17)15(8-10)9-13(2,3)4/h10H,7-9H2,1-4H3,(H,14,16)/t10-/m0/s1
InChIKeyZUUWIZFGQKQMRT-JTQLQIEISA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide?
The IUPAC name of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide (CID 42216948) is N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide.
What is the SMILES notation for N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide?
The canonical SMILES for N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide is CC#CC(=O)N[C@H]1CC(=O)N(CC(C)(C)C)C1.
What is the InChIKey of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide?
The InChIKey is ZUUWIZFGQKQMRT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-6-11(16)14-10-7-12(17)15(8-10)9-13(2,3)4/h10H,7-9H2,1-4H3,(H,14,16)/t10-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide?
N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide has a molecular weight of 236.31 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-2-ynamide is sourced from PubChem (CID 42216948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).