3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one

C10H17NO3S — CID 141416576

IUPAC3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(C(S)C(C)C)C1O
InChIInChI=1S/C10H17NO3S/c1-4(2)9(15)7-8(13)6(5(3)12)10(14)11-7/h4,6-9,13,15H,1-3H3,(H,11,14)
InChIKeyVJEXAEYTGGTWJO-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.01
Rot. Bonds3

About 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one

3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one (PubChem CID 141416576) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one
PubChem CID141416576
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(C(S)C(C)C)C1O
InChIInChI=1S/C10H17NO3S/c1-4(2)9(15)7-8(13)6(5(3)12)10(14)11-7/h4,6-9,13,15H,1-3H3,(H,11,14)
InChIKeyVJEXAEYTGGTWJO-UHFFFAOYSA-N
XLogP0.01
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one (CID 141416576) is 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one is CC(=O)C1C(=O)NC(C(S)C(C)C)C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one?
The InChIKey is VJEXAEYTGGTWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-4(2)9(15)7-8(13)6(5(3)12)10(14)11-7/h4,6-9,13,15H,1-3H3,(H,11,14).
What are the key properties of 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one?
3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one has a molecular weight of 231.32 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 141416576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).