methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate

C12H15F8NO2 — CID 23234958

IUPACmethyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1N(C(C)(C)C)CC(F)(C(F)(F)F)C1(F)C(F)(F)F
InChIInChI=1S/C12H15F8NO2/c1-8(2,3)21-5-9(13,11(15,16)17)10(14,12(18,19)20)6(21)7(22)23-4/h6H,5H2,1-4H3
InChIKeyLBKASBAVRUJYGC-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.18
Rot. Bonds1

About methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate

methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 23234958) has the molecular formula C12H15F8NO2 and a molecular weight of 357.24 g/mol. Its IUPAC name is methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID23234958
Molecular FormulaC12H15F8NO2
Molecular Weight357.24 g/mol
Exact Mass357.10
IUPAC Namemethyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1N(C(C)(C)C)CC(F)(C(F)(F)F)C1(F)C(F)(F)F
InChIInChI=1S/C12H15F8NO2/c1-8(2,3)21-5-9(13,11(15,16)17)10(14,12(18,19)20)6(21)7(22)23-4/h6H,5H2,1-4H3
InChIKeyLBKASBAVRUJYGC-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate (CID 23234958) is methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)C1N(C(C)(C)C)CC(F)(C(F)(F)F)C1(F)C(F)(F)F.
What is the InChIKey of methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is LBKASBAVRUJYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F8NO2/c1-8(2,3)21-5-9(13,11(15,16)17)10(14,12(18,19)20)6(21)7(22)23-4/h6H,5H2,1-4H3.
What are the key properties of methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 357.24 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 23234958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).