1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one

C9H17NO — CID 123841442

IUPAC1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one
SMILESCC(C)C1(C)CN(C)CC1=O
InChIInChI=1S/C9H17NO/c1-7(2)9(3)6-10(4)5-8(9)11/h7H,5-6H2,1-4H3
InChIKeyZYVBFXXQAATUTN-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.16
Rot. Bonds1

About 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one

1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one (PubChem CID 123841442) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one.

Molecular Properties

Compound Name1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one
PubChem CID123841442
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one
SMILESCC(C)C1(C)CN(C)CC1=O
InChIInChI=1S/C9H17NO/c1-7(2)9(3)6-10(4)5-8(9)11/h7H,5-6H2,1-4H3
InChIKeyZYVBFXXQAATUTN-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one?
The IUPAC name of 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one (CID 123841442) is 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one.
What is the SMILES notation for 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one?
The canonical SMILES for 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one is CC(C)C1(C)CN(C)CC1=O.
What is the InChIKey of 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one?
The InChIKey is ZYVBFXXQAATUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-7(2)9(3)6-10(4)5-8(9)11/h7H,5-6H2,1-4H3.
What are the key properties of 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one?
1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one has a molecular weight of 155.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one is sourced from PubChem (CID 123841442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).