2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate

C12H20N2O2 — CID 89229025

IUPAC2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
SMILESC#CC(C)(C)OC(=O)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C12H20N2O2/c1-6-12(4,5)16-11(15)14-8-9(2)13-7-10(14)3/h1,9-10,13H,7-8H2,2-5H3/t9-,10+/m0/s1
InChIKeyZULCBSAMFFCCNU-VHSXEESVSA-N
MW224.30 g/mol
LogP1.22
Rot. Bonds1

About 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate

2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 89229025) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID89229025
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
SMILESC#CC(C)(C)OC(=O)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C12H20N2O2/c1-6-12(4,5)16-11(15)14-8-9(2)13-7-10(14)3/h1,9-10,13H,7-8H2,2-5H3/t9-,10+/m0/s1
InChIKeyZULCBSAMFFCCNU-VHSXEESVSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 154574539
1-(2,5-dimethylpiperazin-1-yl)ethanone
CID 20691603
(2R)-2,5-dimethylpiperazine-1-carboxylic acid
CID 175405538
tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
CID 172908127
cyclopropyl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980051
butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 94984333
butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
CID 94984334
1-(2,5-dimethylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603434
tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
tert-butyl (2R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 175579571
tert-butyl 2-methyl-5-propylpiperazine-1-carboxylate
CID 134791338

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate (CID 89229025) is 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate is C#CC(C)(C)OC(=O)N1C[C@H](C)NC[C@H]1C.
What is the InChIKey of 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is ZULCBSAMFFCCNU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-6-12(4,5)16-11(15)14-8-9(2)13-7-10(14)3/h1,9-10,13H,7-8H2,2-5H3/t9-,10+/m0/s1.
What are the key properties of 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 89229025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).