1-butyl-5-tert-butylpyrrolidin-2-one

C12H23NO — CID 139951377

IUPAC1-butyl-5-tert-butylpyrrolidin-2-one
SMILESCCCCN1C(=O)CCC1C(C)(C)C
InChIInChI=1S/C12H23NO/c1-5-6-9-13-10(12(2,3)4)7-8-11(13)14/h10H,5-9H2,1-4H3
InChIKeyXNSVRRLNERBPDG-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.82
Rot. Bonds3

About 1-butyl-5-tert-butylpyrrolidin-2-one

1-butyl-5-tert-butylpyrrolidin-2-one (PubChem CID 139951377) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-butyl-5-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-butyl-5-tert-butylpyrrolidin-2-one
PubChem CID139951377
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-butyl-5-tert-butylpyrrolidin-2-one
SMILESCCCCN1C(=O)CCC1C(C)(C)C
InChIInChI=1S/C12H23NO/c1-5-6-9-13-10(12(2,3)4)7-8-11(13)14/h10H,5-9H2,1-4H3
InChIKeyXNSVRRLNERBPDG-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-butyl-5-tert-butylpyrrolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-hydroxy-1-pentylpyrrolidin-2-one
CID 14686205
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
1-heptyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002593
(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
CID 95091827
5,6-ditert-butyl-1-propylazepan-2-one
CID 59996889
(5R)-1-butyl-5-[(E)-4-hydroxypent-1-enyl]pyrrolidin-2-one;ethane
CID 162036909
5-amino-1-butyl-6-(4-chlorophenyl)piperidin-2-one
CID 82193409
5-amino-1-butylpiperidin-2-one
CID 64978058
ethene;(5R)-5-methyl-1-propylpyrrolidin-2-one
CID 145214159
1,5-dibutylpiperidin-2-one
CID 139951277
5-amino-1-butyl-6-pyridin-2-ylpiperidin-2-one
CID 82193429
(2R,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7094966

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-butyl-5-tert-butylpyrrolidin-2-one (CID 139951377) is 1-butyl-5-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-butyl-5-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-butyl-5-tert-butylpyrrolidin-2-one is CCCCN1C(=O)CCC1C(C)(C)C.
What is the InChIKey of 1-butyl-5-tert-butylpyrrolidin-2-one?
The InChIKey is XNSVRRLNERBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-6-9-13-10(12(2,3)4)7-8-11(13)14/h10H,5-9H2,1-4H3.
What are the key properties of 1-butyl-5-tert-butylpyrrolidin-2-one?
1-butyl-5-tert-butylpyrrolidin-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 139951377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).