tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate

C12H24N2O2 — CID 169255149

IUPACtert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
SMILESCC[C@H]1[C@@H](C)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-6-10-9(2)13-7-8-14(10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyRNBBKOJPTGQWGN-ZJUUUORDSA-N
MW228.34 g/mol
LogP1.99
Rot. Bonds1

About tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate

tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate (PubChem CID 169255149) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
PubChem CID169255149
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
SMILESCC[C@H]1[C@@H](C)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-6-10-9(2)13-7-8-14(10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyRNBBKOJPTGQWGN-ZJUUUORDSA-N
XLogP1.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 2-methoxy-3-methylpiperazine-1-carboxylate
CID 23078616
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
CID 131021142
tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
CID 83851604
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
CID 134819080
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
2-[2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 83851665
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate (CID 169255149) is tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate is CC[C@H]1[C@@H](C)NCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate?
The InChIKey is RNBBKOJPTGQWGN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-6-10-9(2)13-7-8-14(10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate?
tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169255149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).