1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate

C11H15F6NO3 — CID 174164379

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)N1CC[C@H](O)[C@H]1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO3/c1-5(2)18-4-3-6(19)7(18)8(20)21-9(10(12,13)14)11(15,16)17/h5-7,9,19H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyREGVBBJZOZOXNF-BQBZGAKWSA-N
MW323.23 g/mol
LogP1.87
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 174164379) has the molecular formula C11H15F6NO3 and a molecular weight of 323.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID174164379
Molecular FormulaC11H15F6NO3
Molecular Weight323.23 g/mol
Exact Mass323.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)N1CC[C@H](O)[C@H]1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO3/c1-5(2)18-4-3-6(19)7(18)8(20)21-9(10(12,13)14)11(15,16)17/h5-7,9,19H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyREGVBBJZOZOXNF-BQBZGAKWSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate (CID 174164379) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate is CC(C)N1CC[C@H](O)[C@H]1C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is REGVBBJZOZOXNF-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H15F6NO3/c1-5(2)18-4-3-6(19)7(18)8(20)21-9(10(12,13)14)11(15,16)17/h5-7,9,19H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 323.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 174164379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).