[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C7H10F3NO3 — CID 66735652

IUPAC[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1CN[C@H](CO)C1)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)6(13)14-5-1-4(3-12)11-2-5/h4-5,11-12H,1-3H2/t4-,5+/m0/s1
InChIKeyKELZIPQNUYSRBS-CRCLSJGQSA-N
MW213.15 g/mol
LogP-0.19
Rot. Bonds2

About [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 66735652) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID66735652
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1CN[C@H](CO)C1)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)6(13)14-5-1-4(3-12)11-2-5/h4-5,11-12H,1-3H2/t4-,5+/m0/s1
InChIKeyKELZIPQNUYSRBS-CRCLSJGQSA-N
XLogP-0.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 66735652) is [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is O=C(O[C@H]1CN[C@H](CO)C1)C(F)(F)F.
What is the InChIKey of [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is KELZIPQNUYSRBS-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H10F3NO3/c8-7(9,10)6(13)14-5-1-4(3-12)11-2-5/h4-5,11-12H,1-3H2/t4-,5+/m0/s1.
What are the key properties of [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 213.15 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66735652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).