tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C17H23F3N4O2 — CID 59396005

IUPACtert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-9-11-4-10(11)5-12(24)6-22-14-8-21-13(7-23-14)17(18,19)20/h7-8,10-12H,4-6,9H2,1-3H3,(H,22,23)/t10-,11+,12-/m0/s1
InChIKeyRPELMRNWWKRTML-TUAOUCFPSA-N
MW372.39 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59396005) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59396005
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Nametert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-9-11-4-10(11)5-12(24)6-22-14-8-21-13(7-23-14)17(18,19)20/h7-8,10-12H,4-6,9H2,1-3H3,(H,22,23)/t10-,11+,12-/m0/s1
InChIKeyRPELMRNWWKRTML-TUAOUCFPSA-N
XLogP3.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363697
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045648
tert-butyl (1R,4S,6R)-4-[2-[(5-fluoro-2-pyridinyl)oxy]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 66742551
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane
CID 170977473
tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate
CID 175670759
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 155305608
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]methanone
CID 162587362
benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 130313618
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59396005) is tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2C[C@H]1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is RPELMRNWWKRTML-TUAOUCFPSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-9-11-4-10(11)5-12(24)6-22-14-8-21-13(7-23-14)17(18,19)20/h7-8,10-12H,4-6,9H2,1-3H3,(H,22,23)/t10-,11+,12-/m0/s1.
What are the key properties of tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59396005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).