tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate

C18H25F3N2O2 — CID 53383674

IUPACtert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CC(Cc2ccc(C(F)(F)F)cn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25F3N2O2/c1-16(2,3)25-15(24)23-11-17(4,5)9-14(23)8-13-7-6-12(10-22-13)18(19,20)21/h6-7,10,14H,8-9,11H2,1-5H3
InChIKeyLVALIHPKYCGEIX-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 53383674) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID53383674
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CC(Cc2ccc(C(F)(F)F)cn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25F3N2O2/c1-16(2,3)25-15(24)23-11-17(4,5)9-14(23)8-13-7-6-12(10-22-13)18(19,20)21/h6-7,10,14H,8-9,11H2,1-5H3
InChIKeyLVALIHPKYCGEIX-UHFFFAOYSA-N
XLogP4.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (CID 53383674) is tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate is CC1(C)CC(Cc2ccc(C(F)(F)F)cn2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LVALIHPKYCGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-16(2,3)25-15(24)23-11-17(4,5)9-14(23)8-13-7-6-12(10-22-13)18(19,20)21/h6-7,10,14H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53383674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).