tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate

C16H23F3N4O2 — CID 90406106

IUPACtert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O2/c1-10-11(6-5-7-23(10)14(24)25-15(2,3)4)22-13-9-20-12(8-21-13)16(17,18)19/h8-11H,5-7H2,1-4H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyKTUKFTSZXMAYKP-WDEREUQCSA-N
MW360.38 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 90406106) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID90406106
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O2/c1-10-11(6-5-7-23(10)14(24)25-15(2,3)4)22-13-9-20-12(8-21-13)16(17,18)19/h8-11H,5-7H2,1-4H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyKTUKFTSZXMAYKP-WDEREUQCSA-N
XLogP3.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate (CID 90406106) is tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate is C[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is KTUKFTSZXMAYKP-WDEREUQCSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-10-11(6-5-7-23(10)14(24)25-15(2,3)4)22-13-9-20-12(8-21-13)16(17,18)19/h8-11H,5-7H2,1-4H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90406106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).