[1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate

C8H10F5NO3 — CID 140765998

IUPAC[1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate
SMILESCC(O)(OC(=O)C(F)(F)F)[C@H]1CC(F)(F)CN1
InChIInChI=1S/C8H10F5NO3/c1-6(16,17-5(15)8(11,12)13)4-2-7(9,10)3-14-4/h4,14,16H,2-3H2,1H3/t4-,6?/m1/s1
InChIKeyGTCCBRKOQNQBBU-NJXYFUOMSA-N
MW263.16 g/mol
LogP0.80
Rot. Bonds2

About [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate

[1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate (PubChem CID 140765998) has the molecular formula C8H10F5NO3 and a molecular weight of 263.16 g/mol. Its IUPAC name is [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate
PubChem CID140765998
Molecular FormulaC8H10F5NO3
Molecular Weight263.16 g/mol
Exact Mass263.06
IUPAC Name[1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate
SMILESCC(O)(OC(=O)C(F)(F)F)[C@H]1CC(F)(F)CN1
InChIInChI=1S/C8H10F5NO3/c1-6(16,17-5(15)8(11,12)13)4-2-7(9,10)3-14-4/h4,14,16H,2-3H2,1H3/t4-,6?/m1/s1
InChIKeyGTCCBRKOQNQBBU-NJXYFUOMSA-N
XLogP0.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6-hydroxy-2-azaspiro[3.3]heptan-3-yl) 2,2,2-trifluoroacetate
CID 162512096
methyl 3-(2,2,2-trifluoroacetyl)oxy-2-azaspiro[3.3]heptane-6-carboxylate
CID 155026879
(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
CID 149076499
tert-butyl N-[(3R)-5,5-difluoropiperidin-3-yl]carbamate
CID 97291627
(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
CID 146272684
4,4-difluoropyrrolidin-2-ol
CID 142198674
1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
CID 158689943
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate
CID 156747447
[2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate
CID 20773594
(7-oxo-2-azaspiro[3.5]nonan-3-yl) 2,2,2-trifluoroacetate
CID 156785945
2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
CID 11830027

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate (CID 140765998) is [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate is CC(O)(OC(=O)C(F)(F)F)[C@H]1CC(F)(F)CN1.
What is the InChIKey of [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
The InChIKey is GTCCBRKOQNQBBU-NJXYFUOMSA-N. The full InChI is InChI=1S/C8H10F5NO3/c1-6(16,17-5(15)8(11,12)13)4-2-7(9,10)3-14-4/h4,14,16H,2-3H2,1H3/t4-,6?/m1/s1.
What are the key properties of [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
[1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate has a molecular weight of 263.16 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-4,4-difluoropyrrolidin-2-yl]-1-hydroxyethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140765998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).