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

C8H12F3NO5 — CID 138689780

IUPAC2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CO[C@H]1CCNC1
InChIInChI=1S/C6H11NO3.C2HF3O2/c8-6(9)4-10-5-1-2-7-3-5;3-2(4,5)1(6)7/h5,7H,1-4H2,(H,8,9);(H,6,7)/t5-;/m0./s1
InChIKeyFLVTULOALCMEIX-JEDNCBNOSA-N
MW259.18 g/mol
LogP0.08
Rot. Bonds3

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

2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 138689780) has the molecular formula C8H12F3NO5 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid
PubChem CID138689780
Molecular FormulaC8H12F3NO5
Molecular Weight259.18 g/mol
Exact Mass259.07
IUPAC Name2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CO[C@H]1CCNC1
InChIInChI=1S/C6H11NO3.C2HF3O2/c8-6(9)4-10-5-1-2-7-3-5;3-2(4,5)1(6)7/h5,7H,1-4H2,(H,8,9);(H,6,7)/t5-;/m0./s1
InChIKeyFLVTULOALCMEIX-JEDNCBNOSA-N
XLogP0.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid (CID 138689780) is 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CO[C@H]1CCNC1.
What is the InChIKey of 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FLVTULOALCMEIX-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11NO3.C2HF3O2/c8-6(9)4-10-5-1-2-7-3-5;3-2(4,5)1(6)7/h5,7H,1-4H2,(H,8,9);(H,6,7)/t5-;/m0./s1.
What are the key properties of 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 259.18 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138689780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).