tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate

C12H20N2O2 — CID 138461253

IUPACtert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate
SMILESC#C[C@H]1CNC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-6-10-8-13-7-9(2)14(10)11(15)16-12(3,4)5/h1,9-10,13H,7-8H2,2-5H3/t9-,10+/m1/s1
InChIKeyGWORZUZKDUIEOD-ZJUUUORDSA-N
MW224.30 g/mol
LogP1.22
Rot. Bonds

About tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate

tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate (PubChem CID 138461253) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate
PubChem CID138461253
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate
SMILESC#C[C@H]1CNC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-6-10-8-13-7-9(2)14(10)11(15)16-12(3,4)5/h1,9-10,13H,7-8H2,2-5H3/t9-,10+/m1/s1
InChIKeyGWORZUZKDUIEOD-ZJUUUORDSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 135158935
tert-butyl 2-methyl-6-(trifluoromethyl)piperazine-1-carboxylate
CID 130156653
tert-butyl (3R,5S)-3-ethynyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170396660
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate
CID 59982279
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 155708042

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate (CID 138461253) is tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate is C#C[C@H]1CNC[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate?
The InChIKey is GWORZUZKDUIEOD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-6-10-8-13-7-9(2)14(10)11(15)16-12(3,4)5/h1,9-10,13H,7-8H2,2-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate is sourced from PubChem (CID 138461253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).