methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C8H10F5NO4 — CID 66854975

IUPACmethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9F2NO2.C2HF3O2/c1-11-5(10)4-2-6(7,8)3-9-4;3-2(4,5)1(6)7/h4,9H,2-3H2,1H3;(H,6,7)/t4-;/m0./s1
InChIKeyOVMBCVZBBJYYNQ-WCCKRBBISA-N
MW279.16 g/mol
LogP0.79
Rot. Bonds1

About methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66854975) has the molecular formula C8H10F5NO4 and a molecular weight of 279.16 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66854975
Molecular FormulaC8H10F5NO4
Molecular Weight279.16 g/mol
Exact Mass279.05
IUPAC Namemethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9F2NO2.C2HF3O2/c1-11-5(10)4-2-6(7,8)3-9-4;3-2(4,5)1(6)7/h4,9H,2-3H2,1H3;(H,6,7)/t4-;/m0./s1
InChIKeyOVMBCVZBBJYYNQ-WCCKRBBISA-N
XLogP0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 66854975) is methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1CC(F)(F)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is OVMBCVZBBJYYNQ-WCCKRBBISA-N. The full InChI is InChI=1S/C6H9F2NO2.C2HF3O2/c1-11-5(10)4-2-6(7,8)3-9-4;3-2(4,5)1(6)7/h4,9H,2-3H2,1H3;(H,6,7)/t4-;/m0./s1.
What are the key properties of methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 279.16 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66854975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).