1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C15H27NO — CID 154973914

IUPAC1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESC/C=C1\CC(C(=O)C(C)(C)C)N(C(C)(C)C)C1
InChIInChI=1S/C15H27NO/c1-8-11-9-12(13(17)14(2,3)4)16(10-11)15(5,6)7/h8,12H,9-10H2,1-7H3/b11-8+
InChIKeyBDHLLAWDSOWMOA-DHZHZOJOSA-N
MW237.39 g/mol
LogP3.42
Rot. Bonds1

About 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 154973914) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID154973914
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESC/C=C1\CC(C(=O)C(C)(C)C)N(C(C)(C)C)C1
InChIInChI=1S/C15H27NO/c1-8-11-9-12(13(17)14(2,3)4)16(10-11)15(5,6)7/h8,12H,9-10H2,1-7H3/b11-8+
InChIKeyBDHLLAWDSOWMOA-DHZHZOJOSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 154973914) is 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one is C/C=C1\CC(C(=O)C(C)(C)C)N(C(C)(C)C)C1.
What is the InChIKey of 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BDHLLAWDSOWMOA-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H27NO/c1-8-11-9-12(13(17)14(2,3)4)16(10-11)15(5,6)7/h8,12H,9-10H2,1-7H3/b11-8+.
What are the key properties of 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-1-tert-butyl-4-ethylidenepyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 154973914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).