1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one

C9H17NO2 — CID 63100793

IUPAC1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one
SMILESCCC(O)CN1CC(C)CC1=O
InChIInChI=1S/C9H17NO2/c1-3-8(11)6-10-5-7(2)4-9(10)12/h7-8,11H,3-6H2,1-2H3
InChIKeySWCZKZJWKHSXJA-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.63
Rot. Bonds3

About 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one

1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one (PubChem CID 63100793) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one
PubChem CID63100793
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one
SMILESCCC(O)CN1CC(C)CC1=O
InChIInChI=1S/C9H17NO2/c1-3-8(11)6-10-5-7(2)4-9(10)12/h7-8,11H,3-6H2,1-2H3
InChIKeySWCZKZJWKHSXJA-UHFFFAOYSA-N
XLogP0.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one (CID 63100793) is 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one is CCC(O)CN1CC(C)CC1=O.
What is the InChIKey of 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one?
The InChIKey is SWCZKZJWKHSXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-8(11)6-10-5-7(2)4-9(10)12/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one?
1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63100793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).