3-propan-2-ylpyrrolidin-2-one

C7H13NO — CID 18442689

IUPAC3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CCNC1=O
InChIInChI=1S/C7H13NO/c1-5(2)6-3-4-8-7(6)9/h5-6H,3-4H2,1-2H3,(H,8,9)
InChIKeyNGIZWTLYXYMEFV-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.78
Rot. Bonds1

About 3-propan-2-ylpyrrolidin-2-one

3-propan-2-ylpyrrolidin-2-one (PubChem CID 18442689) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-propan-2-ylpyrrolidin-2-one
PubChem CID18442689
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CCNC1=O
InChIInChI=1S/C7H13NO/c1-5(2)6-3-4-8-7(6)9/h5-6H,3-4H2,1-2H3,(H,8,9)
InChIKeyNGIZWTLYXYMEFV-UHFFFAOYSA-N
XLogP0.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-propan-2-ylpyrrolidin-2-one (CID 18442689) is 3-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-propan-2-ylpyrrolidin-2-one is CC(C)C1CCNC1=O.
What is the InChIKey of 3-propan-2-ylpyrrolidin-2-one?
The InChIKey is NGIZWTLYXYMEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(2)6-3-4-8-7(6)9/h5-6H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 3-propan-2-ylpyrrolidin-2-one?
3-propan-2-ylpyrrolidin-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 18442689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).