[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid

C10H14F3NO6 — CID 71680568

IUPAC[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)O[C@H]1CNC[C@@H]1OC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO4.C2HF3O2/c1-5(10)12-7-3-9-4-8(7)13-6(2)11;3-2(4,5)1(6)7/h7-9H,3-4H2,1-2H3;(H,6,7)/t7-,8-;/m0./s1
InChIKeyBRAWOMUZNZGMJW-WSZWBAFRSA-N
MW301.22 g/mol
LogP0.09
Rot. Bonds2

About [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid

[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid (PubChem CID 71680568) has the molecular formula C10H14F3NO6 and a molecular weight of 301.22 g/mol. Its IUPAC name is [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid
PubChem CID71680568
Molecular FormulaC10H14F3NO6
Molecular Weight301.22 g/mol
Exact Mass301.08
IUPAC Name[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)O[C@H]1CNC[C@@H]1OC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO4.C2HF3O2/c1-5(10)12-7-3-9-4-8(7)13-6(2)11;3-2(4,5)1(6)7/h7-9H,3-4H2,1-2H3;(H,6,7)/t7-,8-;/m0./s1
InChIKeyBRAWOMUZNZGMJW-WSZWBAFRSA-N
XLogP0.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid (CID 71680568) is [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid is CC(=O)O[C@H]1CNC[C@@H]1OC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
The InChIKey is BRAWOMUZNZGMJW-WSZWBAFRSA-N. The full InChI is InChI=1S/C8H13NO4.C2HF3O2/c1-5(10)12-7-3-9-4-8(7)13-6(2)11;3-2(4,5)1(6)7/h7-9H,3-4H2,1-2H3;(H,6,7)/t7-,8-;/m0./s1.
What are the key properties of [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
[(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid has a molecular weight of 301.22 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-acetyloxypyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71680568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).