tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate

C14H19F3N4O2 — CID 151272606

IUPACtert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-5-4-9(8-21)20-11-7-18-10(6-19-11)14(15,16)17/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)/t9-/m1/s1
InChIKeyNWRMYZSXYAUXOH-SECBINFHSA-N
MW332.33 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 151272606) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID151272606
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-5-4-9(8-21)20-11-7-18-10(6-19-11)14(15,16)17/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)/t9-/m1/s1
InChIKeyNWRMYZSXYAUXOH-SECBINFHSA-N
XLogP2.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(5-Trifluoromethylpyrazinyl)]-1-piperazinecarboxylic acid tert-butyl ester
CID 53485512
methyl(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 58583295
tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 66646555
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70812757
tert-butyl N-[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamate
CID 71233218
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
Tert-butyl 5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 77927592
Tert-butyl 4,4-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 89793460
Tert-butyl 2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 90406104

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate (CID 151272606) is tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2cnc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is NWRMYZSXYAUXOH-SECBINFHSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-5-4-9(8-21)20-11-7-18-10(6-19-11)14(15,16)17/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151272606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).