[(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate

C8H13NO4 — CID 101107955

IUPAC[(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate
SMILESCCO[C@@H]1NC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C8H13NO4/c1-3-12-8-6(13-5(2)10)4-7(11)9-8/h6,8H,3-4H2,1-2H3,(H,9,11)/t6-,8-/m0/s1
InChIKeyKDMLNAZBVGKWON-XPUUQOCRSA-N
MW187.19 g/mol
LogP-0.20
Rot. Bonds3

About [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate

[(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate (PubChem CID 101107955) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate
PubChem CID101107955
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name[(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate
SMILESCCO[C@@H]1NC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C8H13NO4/c1-3-12-8-6(13-5(2)10)4-7(11)9-8/h6,8H,3-4H2,1-2H3,(H,9,11)/t6-,8-/m0/s1
InChIKeyKDMLNAZBVGKWON-XPUUQOCRSA-N
XLogP-0.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate (CID 101107955) is [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate is CCO[C@@H]1NC(=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is KDMLNAZBVGKWON-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-8-6(13-5(2)10)4-7(11)9-8/h6,8H,3-4H2,1-2H3,(H,9,11)/t6-,8-/m0/s1.
What are the key properties of [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate?
[(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 187.19 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-ethoxy-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 101107955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).