tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C14H20F3N3O2 — CID 102970441

IUPACtert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C14H20F3N3O2/c1-12(2,3)22-11(21)20-6-5-13(4,8-20)10-18-7-9(19-10)14(15,16)17/h7H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyRHAMRHAQASMCRA-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 102970441) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID102970441
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C14H20F3N3O2/c1-12(2,3)22-11(21)20-6-5-13(4,8-20)10-18-7-9(19-10)14(15,16)17/h7H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyRHAMRHAQASMCRA-UHFFFAOYSA-N
XLogP3.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 4-(4-methyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67434961
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 67113145
[1-(4-Trifluoromethyl-1H-imidazol-2-yl)-cyclopropyl]-carbamic acid tert-butyl ester
CID 67389842
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919
tert-butyl (2S)-4,4-difluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68309512
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid
CID 68895551
Tert-butyl (s)-2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70648864
tert-butyl N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71280414
(S)-tert-butyl 1-(5-(trifluoromethyl)-1H-imidazol-2-yl)ethylcarbamate
CID 71280415
tert-butyl N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71283820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 102970441) is tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RHAMRHAQASMCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-12(2,3)22-11(21)20-6-5-13(4,8-20)10-18-7-9(19-10)14(15,16)17/h7H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102970441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).