1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one

C12H21NO — CID 138630516

IUPAC1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one
SMILESC=C1C(CCC)CC(=O)N1C(C)(C)C
InChIInChI=1S/C12H21NO/c1-6-7-10-8-11(14)13(9(10)2)12(3,4)5/h10H,2,6-8H2,1,3-5H3
InChIKeyBLSMLAUHEMGCKL-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.95
Rot. Bonds2

About 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one

1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one (PubChem CID 138630516) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one
PubChem CID138630516
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one
SMILESC=C1C(CCC)CC(=O)N1C(C)(C)C
InChIInChI=1S/C12H21NO/c1-6-7-10-8-11(14)13(9(10)2)12(3,4)5/h10H,2,6-8H2,1,3-5H3
InChIKeyBLSMLAUHEMGCKL-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one (CID 138630516) is 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one is C=C1C(CCC)CC(=O)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one?
The InChIKey is BLSMLAUHEMGCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-7-10-8-11(14)13(9(10)2)12(3,4)5/h10H,2,6-8H2,1,3-5H3.
What are the key properties of 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one?
1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methylidene-4-propylpyrrolidin-2-one is sourced from PubChem (CID 138630516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).