1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one

C15H27NO — CID 164786431

IUPAC1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one
SMILESCC(C)C1=C(C(C)(C)C)CN(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-10(2)12-11(14(3,4)5)9-16(13(12)17)15(6,7)8/h10H,9H2,1-8H3
InChIKeyNMQYHXFBZUZYHC-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.63
Rot. Bonds1

About 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one

1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one (PubChem CID 164786431) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one
PubChem CID164786431
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one
SMILESCC(C)C1=C(C(C)(C)C)CN(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-10(2)12-11(14(3,4)5)9-16(13(12)17)15(6,7)8/h10H,9H2,1-8H3
InChIKeyNMQYHXFBZUZYHC-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-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 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one (CID 164786431) is 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one is CC(C)C1=C(C(C)(C)C)CN(C(C)(C)C)C1=O.
What is the InChIKey of 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one?
The InChIKey is NMQYHXFBZUZYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-10(2)12-11(14(3,4)5)9-16(13(12)17)15(6,7)8/h10H,9H2,1-8H3.
What are the key properties of 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one?
1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one has a molecular weight of 237.39 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4-propan-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 164786431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).