1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one

C13H25NO — CID 58515317

IUPAC1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C13H25NO/c1-10(2)8-12(15)14-7-6-11(9-14)13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyJNIPYOHBLWGQDX-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.93
Rot. Bonds2

About 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one

1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 58515317) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID58515317
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C13H25NO/c1-10(2)8-12(15)14-7-6-11(9-14)13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyJNIPYOHBLWGQDX-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one (CID 58515317) is 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is JNIPYOHBLWGQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-10(2)8-12(15)14-7-6-11(9-14)13(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one?
1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 58515317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).