tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

C19H36N4O3 — CID 90102555

IUPACtert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1C[C@@H](C)N(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)[C@@H](C)C1
InChIInChI=1S/C19H36N4O3/c1-13-8-20-17(12-23(13)18(25)26-19(5,6)7)11-22-14(2)9-21(16(4)24)10-15(22)3/h13-15,17,20H,8-12H2,1-7H3/t13-,14-,15+,17+/m1/s1
InChIKeyJAMWFGLABNEKEH-AIANPOQGSA-N
MW368.52 g/mol
LogP1.52
Rot. Bonds2

About tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90102555) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID90102555
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Nametert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1C[C@@H](C)N(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)[C@@H](C)C1
InChIInChI=1S/C19H36N4O3/c1-13-8-20-17(12-23(13)18(25)26-19(5,6)7)11-22-14(2)9-21(16(4)24)10-15(22)3/h13-15,17,20H,8-12H2,1-7H3/t13-,14-,15+,17+/m1/s1
InChIKeyJAMWFGLABNEKEH-AIANPOQGSA-N
XLogP1.52
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 90102555) is tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is CC(=O)N1C[C@@H](C)N(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is JAMWFGLABNEKEH-AIANPOQGSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-13-8-20-17(12-23(13)18(25)26-19(5,6)7)11-22-14(2)9-21(16(4)24)10-15(22)3/h13-15,17,20H,8-12H2,1-7H3/t13-,14-,15+,17+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90102555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).