(4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one

C13H23NO3 — CID 131848405

IUPAC(4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one
SMILESCCCC[C@H]1CC(=O)N(C(C)=O)[C@@H]1OC(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-11-8-12(16)14(10(4)15)13(11)17-9(2)3/h9,11,13H,5-8H2,1-4H3/t11-,13+/m0/s1
InChIKeyIBVBLCXIVHGDMQ-WCQYABFASA-N
MW241.33 g/mol
LogP2.32
Rot. Bonds5

About (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one

(4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one (PubChem CID 131848405) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one
PubChem CID131848405
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one
SMILESCCCC[C@H]1CC(=O)N(C(C)=O)[C@@H]1OC(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-11-8-12(16)14(10(4)15)13(11)17-9(2)3/h9,11,13H,5-8H2,1-4H3/t11-,13+/m0/s1
InChIKeyIBVBLCXIVHGDMQ-WCQYABFASA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one (CID 131848405) is (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one is CCCC[C@H]1CC(=O)N(C(C)=O)[C@@H]1OC(C)C.
What is the InChIKey of (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one?
The InChIKey is IBVBLCXIVHGDMQ-WCQYABFASA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-7-11-8-12(16)14(10(4)15)13(11)17-9(2)3/h9,11,13H,5-8H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one?
(4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one has a molecular weight of 241.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-acetyl-4-butyl-5-propan-2-yloxypyrrolidin-2-one is sourced from PubChem (CID 131848405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).