[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate

C8H13NO4 — CID 71680569

IUPAC[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CNC[C@@H]1OC(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)12-7-3-9-4-8(7)13-6(2)11/h7-9H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyHZNFYZVGMQAREI-YUMQZZPRSA-N
MW187.19 g/mol
LogP-0.55
Rot. Bonds2

About [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate

[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate (PubChem CID 71680569) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate
PubChem CID71680569
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CNC[C@@H]1OC(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)12-7-3-9-4-8(7)13-6(2)11/h7-9H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyHZNFYZVGMQAREI-YUMQZZPRSA-N
XLogP-0.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate (CID 71680569) is [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CNC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate?
The InChIKey is HZNFYZVGMQAREI-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(10)12-7-3-9-4-8(7)13-6(2)11/h7-9H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate?
[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate has a molecular weight of 187.19 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate is sourced from PubChem (CID 71680569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).