(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid

C7HF12NO2 — CID 98130159

IUPAC(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@@](F)(N1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C7HF12NO2/c8-2(1(21)22,5(13,14)15)20-6(16,17)3(9,10)4(11,12)7(20,18)19/h(H,21,22)/t2-/m1/s1
InChIKeyUEMCEVFIBUIDFT-UWTATZPHSA-N
MW359.07 g/mol
LogP3.07
Rot. Bonds2

About (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid

(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid (PubChem CID 98130159) has the molecular formula C7HF12NO2 and a molecular weight of 359.07 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid
PubChem CID98130159
Molecular FormulaC7HF12NO2
Molecular Weight359.07 g/mol
Exact Mass358.98
IUPAC Name(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@@](F)(N1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C7HF12NO2/c8-2(1(21)22,5(13,14)15)20-6(16,17)3(9,10)4(11,12)7(20,18)19/h(H,21,22)/t2-/m1/s1
InChIKeyUEMCEVFIBUIDFT-UWTATZPHSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.07
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride
CID 14249747
potassium 2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoate
CID 5235810
3,3,3-trifluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)-2-(trifluoromethyl)propanoic acid
CID 88649885
Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 126957410
potassium 2-[difluoro-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 3767193
2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)piperidine
CID 2776242
2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride
CID 91695023
2,2,3,3-tetrafluoro-3-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanal
CID 174910372
2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)acetic acid
CID 23370839
(2R)-2,3,3,3-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 14641181
2,3-dibromo-2,3-difluorobutanedioic acid
CID 87865414
2,2,3,3,4,4,5,5-octafluoro-1-(1,1,2,3,3,3-hexafluoropropyl)pyrrolidine
CID 101245741

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid (CID 98130159) is (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid is O=C(O)[C@@](F)(N1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid?
The InChIKey is UEMCEVFIBUIDFT-UWTATZPHSA-N. The full InChI is InChI=1S/C7HF12NO2/c8-2(1(21)22,5(13,14)15)20-6(16,17)3(9,10)4(11,12)7(20,18)19/h(H,21,22)/t2-/m1/s1.
What are the key properties of (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid?
(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid has a molecular weight of 359.07 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 98130159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).