1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one

C16H29NO — CID 58341336

IUPAC1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESC=CCC1CCN(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C16H29NO/c1-8-9-12-10-11-17(16(5,6)7)13(12)14(18)15(2,3)4/h8,12-13H,1,9-11H2,2-7H3
InChIKeyRNVJSYOUOYRLTF-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.67
Rot. Bonds3

About 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one

1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 58341336) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID58341336
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESC=CCC1CCN(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C16H29NO/c1-8-9-12-10-11-17(16(5,6)7)13(12)14(18)15(2,3)4/h8,12-13H,1,9-11H2,2-7H3
InChIKeyRNVJSYOUOYRLTF-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one (CID 58341336) is 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one is C=CCC1CCN(C(C)(C)C)C1C(=O)C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is RNVJSYOUOYRLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-8-9-12-10-11-17(16(5,6)7)13(12)14(18)15(2,3)4/h8,12-13H,1,9-11H2,2-7H3.
What are the key properties of 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58341336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).