ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate

C15H24F3NO4 — CID 118980917

IUPACditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C15H24F3NO4/c1-13(2,3)22-11(20)9-7-19(8-10(9)15(16,17)18)12(21)23-14(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDVECZVSZFIGARU-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.37
Rot. Bonds1

About ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate

ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 118980917) has the molecular formula C15H24F3NO4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID118980917
Molecular FormulaC15H24F3NO4
Molecular Weight339.35 g/mol
Exact Mass339.17
IUPAC Nameditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C15H24F3NO4/c1-13(2,3)22-11(20)9-7-19(8-10(9)15(16,17)18)12(21)23-14(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDVECZVSZFIGARU-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate (CID 118980917) is ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CC1C(F)(F)F.
What is the InChIKey of ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is DVECZVSZFIGARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO4/c1-13(2,3)22-11(20)9-7-19(8-10(9)15(16,17)18)12(21)23-14(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate?
ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 118980917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).