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

C13H18F3N3O2 — CID 70648864

IUPACtert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-4-5-8(19)10-17-7-9(18-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyIKIBITNQVLFPPI-QMMMGPOBSA-N
MW305.30 g/mol
LogP3.50
Rot. Bonds1

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

tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70648864) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID70648864
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-4-5-8(19)10-17-7-9(18-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyIKIBITNQVLFPPI-QMMMGPOBSA-N
XLogP3.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate
CID 56605192
tert-Butyl 4-(4-methyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67434961
tert-butyl 4-(4-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867392
tert-Butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 49783269
tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 56605248
ethyl 4-[[(1S)-1-(5-methyl-1H-imidazol-2-yl)propyl]amino]piperidine-1-carboxylate
CID 125518090
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
tert-butyl (2S,4R)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 66837193
tert-butyl (2S,4R)-4-fluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66837257
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 66837258
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl 4-(4-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112094

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70648864) is tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IKIBITNQVLFPPI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-4-5-8(19)10-17-7-9(18-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,18)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70648864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).