1-pyrrolidin-2-ylbutan-2-one

C8H15NO — CID 55286293

IUPAC1-pyrrolidin-2-ylbutan-2-one
SMILESCCC(=O)CC1CCCN1
InChIInChI=1S/C8H15NO/c1-2-8(10)6-7-4-3-5-9-7/h7,9H,2-6H2,1H3
InChIKeyKVICICRDQOOFQO-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.11
Rot. Bonds3

About 1-pyrrolidin-2-ylbutan-2-one

1-pyrrolidin-2-ylbutan-2-one (PubChem CID 55286293) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-pyrrolidin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-pyrrolidin-2-ylbutan-2-one
PubChem CID55286293
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-pyrrolidin-2-ylbutan-2-one
SMILESCCC(=O)CC1CCCN1
InChIInChI=1S/C8H15NO/c1-2-8(10)6-7-4-3-5-9-7/h7,9H,2-6H2,1H3
InChIKeyKVICICRDQOOFQO-UHFFFAOYSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-2-ylbutan-2-one?
The IUPAC name of 1-pyrrolidin-2-ylbutan-2-one (CID 55286293) is 1-pyrrolidin-2-ylbutan-2-one.
What is the SMILES notation for 1-pyrrolidin-2-ylbutan-2-one?
The canonical SMILES for 1-pyrrolidin-2-ylbutan-2-one is CCC(=O)CC1CCCN1.
What is the InChIKey of 1-pyrrolidin-2-ylbutan-2-one?
The InChIKey is KVICICRDQOOFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-2-8(10)6-7-4-3-5-9-7/h7,9H,2-6H2,1H3.
What are the key properties of 1-pyrrolidin-2-ylbutan-2-one?
1-pyrrolidin-2-ylbutan-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-2-ylbutan-2-one is sourced from PubChem (CID 55286293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).