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

C13H18F3N3O2 — CID 102970435

IUPACtert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-5-4-8(7-19)10-17-6-9(18-10)13(14,15)16/h6,8H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyDEVQOLMAXQVIQO-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.15
Rot. Bonds1

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

tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 102970435) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID102970435
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-5-4-8(7-19)10-17-6-9(18-10)13(14,15)16/h6,8H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyDEVQOLMAXQVIQO-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-(4-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
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Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
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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
4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 67112312
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
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tert-butyl 4-(4-(trifluoromethyl)-1-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67954292
tert-butyl 4-(5-(trifluoromethyl)-1-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67955124
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 102970435) is tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DEVQOLMAXQVIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-5-4-8(7-19)10-17-6-9(18-10)13(14,15)16/h6,8H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102970435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).