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

C8H12F3NO4 — CID 137352055

IUPAC[(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)O[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-5(8)9-6-2-3-7-4-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyGGBBAGBNPVHQIU-RGMNGODLSA-N
MW243.18 g/mol
LogP0.54
Rot. Bonds1

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

[(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid (PubChem CID 137352055) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid
PubChem CID137352055
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name[(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)O[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-5(8)9-6-2-3-7-4-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyGGBBAGBNPVHQIU-RGMNGODLSA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid (CID 137352055) is [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid is CC(=O)O[C@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
The InChIKey is GGBBAGBNPVHQIU-RGMNGODLSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-5(8)9-6-2-3-7-4-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid?
[(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl] acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137352055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).