N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide

C13H22N2O — CID 106980737

IUPACN-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESC#CC(C)(C)NC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H22N2O/c1-6-12(4,5)15-11(16)13(10(2)3)7-8-14-9-13/h1,10,14H,7-9H2,2-5H3,(H,15,16)
InChIKeyDWXQAFKMMDQBLV-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.15
Rot. Bonds3

About N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide

N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 106980737) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID106980737
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESC#CC(C)(C)NC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H22N2O/c1-6-12(4,5)15-11(16)13(10(2)3)7-8-14-9-13/h1,10,14H,7-9H2,2-5H3,(H,15,16)
InChIKeyDWXQAFKMMDQBLV-UHFFFAOYSA-N
XLogP1.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
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-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide (CID 106980737) is N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide is C#CC(C)(C)NC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is DWXQAFKMMDQBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-12(4,5)15-11(16)13(10(2)3)7-8-14-9-13/h1,10,14H,7-9H2,2-5H3,(H,15,16).
What are the key properties of N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide?
N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-3-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106980737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).