1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C8H12F3NO3 — CID 79410280

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)2-1-7(15)12-3-5(13)6(14)4-12/h5-6,13-14H,1-4H2/t5-,6+
InChIKeyXPMYRBCVYMZFKK-OLQVQODUSA-N
MW227.18 g/mol
LogP-0.11
Rot. Bonds2

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 79410280) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID79410280
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)2-1-7(15)12-3-5(13)6(14)4-12/h5-6,13-14H,1-4H2/t5-,6+
InChIKeyXPMYRBCVYMZFKK-OLQVQODUSA-N
XLogP-0.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 79410280) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is XPMYRBCVYMZFKK-OLQVQODUSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)2-1-7(15)12-3-5(13)6(14)4-12/h5-6,13-14H,1-4H2/t5-,6+.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 227.18 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 79410280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).