methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate

C12H13F6NO3 — CID 172543376

IUPACmethyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C12H13F6NO3/c1-22-8(20)7-2-6(13)3-19(7)9(21)10(12(16,17)18)4-11(14,15)5-10/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyQKCSCASPIOUUNJ-RQJHMYQMSA-N
MW333.23 g/mol
LogP2.08
Rot. Bonds2

About methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate

methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate (PubChem CID 172543376) has the molecular formula C12H13F6NO3 and a molecular weight of 333.23 g/mol. Its IUPAC name is methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate
PubChem CID172543376
Molecular FormulaC12H13F6NO3
Molecular Weight333.23 g/mol
Exact Mass333.08
IUPAC Namemethyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C12H13F6NO3/c1-22-8(20)7-2-6(13)3-19(7)9(21)10(12(16,17)18)4-11(14,15)5-10/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyQKCSCASPIOUUNJ-RQJHMYQMSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate (CID 172543376) is methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(C(F)(F)F)CC(F)(F)C1.
What is the InChIKey of methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is QKCSCASPIOUUNJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H13F6NO3/c1-22-8(20)7-2-6(13)3-19(7)9(21)10(12(16,17)18)4-11(14,15)5-10/h6-7H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 333.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[3,3-difluoro-1-(trifluoromethyl)cyclobutanecarbonyl]-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 172543376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).