1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone

C11H19NO4 — CID 143011930

IUPAC1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](OC(C)(C)O)CN1C(C)=O
InChIInChI=1S/C11H19NO4/c1-7(13)10-5-9(16-11(3,4)15)6-12(10)8(2)14/h9-10,15H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyARXFUTNKZQPPSM-ZJUUUORDSA-N
MW229.28 g/mol
LogP0.31
Rot. Bonds3

About 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone

1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone (PubChem CID 143011930) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone
PubChem CID143011930
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](OC(C)(C)O)CN1C(C)=O
InChIInChI=1S/C11H19NO4/c1-7(13)10-5-9(16-11(3,4)15)6-12(10)8(2)14/h9-10,15H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyARXFUTNKZQPPSM-ZJUUUORDSA-N
XLogP0.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone (CID 143011930) is 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@@H](OC(C)(C)O)CN1C(C)=O.
What is the InChIKey of 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone?
The InChIKey is ARXFUTNKZQPPSM-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(13)10-5-9(16-11(3,4)15)6-12(10)8(2)14/h9-10,15H,5-6H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone?
1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone has a molecular weight of 229.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-acetyl-4-(2-hydroxypropan-2-yloxy)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 143011930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).