tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine

C31H60N6O6 — CID 161266386

IUPACtert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1COC1.C[C@H]1CNCCN1C1COC1
InChIInChI=1S/C13H24N2O3.C10H20N2O2.C8H16N2O/c1-10-7-14(12(16)18-13(2,3)4)5-6-15(10)11-8-17-9-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-9-2-3-10(7)8-5-11-6-8/h10-11H,5-9H2,1-4H3;8,11H,5-7H2,1-4H3;7-9H,2-6H2,1H3/t10-;8-;7-/m000/s1
InChIKeyVDFYZTCHVWJSCS-WHJVYLDESA-N
MW612.86 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine

tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine (PubChem CID 161266386) has the molecular formula C31H60N6O6 and a molecular weight of 612.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine
PubChem CID161266386
Molecular FormulaC31H60N6O6
Molecular Weight612.86 g/mol
Exact Mass612.46
IUPAC Nametert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1COC1.C[C@H]1CNCCN1C1COC1
InChIInChI=1S/C13H24N2O3.C10H20N2O2.C8H16N2O/c1-10-7-14(12(16)18-13(2,3)4)5-6-15(10)11-8-17-9-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-9-2-3-10(7)8-5-11-6-8/h10-11H,5-9H2,1-4H3;8,11H,5-7H2,1-4H3;7-9H,2-6H2,1H3/t10-;8-;7-/m000/s1
InChIKeyVDFYZTCHVWJSCS-WHJVYLDESA-N
XLogP2.22
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.86
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine?
The IUPAC name of tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine (CID 161266386) is tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1COC1.C[C@H]1CNCCN1C1COC1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine?
The InChIKey is VDFYZTCHVWJSCS-WHJVYLDESA-N. The full InChI is InChI=1S/C13H24N2O3.C10H20N2O2.C8H16N2O/c1-10-7-14(12(16)18-13(2,3)4)5-6-15(10)11-8-17-9-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-9-2-3-10(7)8-5-11-6-8/h10-11H,5-9H2,1-4H3;8,11H,5-7H2,1-4H3;7-9H,2-6H2,1H3/t10-;8-;7-/m000/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine?
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine has a molecular weight of 612.86 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine is sourced from PubChem (CID 161266386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).