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

C18H34N4O3 — CID 154060858

IUPACtert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)[C@H](C)C1
InChIInChI=1S/C18H34N4O3/c1-13-9-19-16(12-22(13)17(24)25-18(4,5)6)11-20-7-8-21(15(3)23)10-14(20)2/h13-14,16,19H,7-12H2,1-6H3/t13-,14-,16+/m1/s1
InChIKeyKUWIZCCOBXYLMP-FMKPAKJESA-N
MW354.50 g/mol
LogP1.14
Rot. Bonds2

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

tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 154060858) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID154060858
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Nametert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)[C@H](C)C1
InChIInChI=1S/C18H34N4O3/c1-13-9-19-16(12-22(13)17(24)25-18(4,5)6)11-20-7-8-21(15(3)23)10-14(20)2/h13-14,16,19H,7-12H2,1-6H3/t13-,14-,16+/m1/s1
InChIKeyKUWIZCCOBXYLMP-FMKPAKJESA-N
XLogP1.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-oxo-4-(piperidin-3-yl)piperazine-1-carboxylate
CID 75458691
tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358
Tert-butyl 4-[2-(piperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 19420472
Tert-butyl 3-methyl-5-oxopiperazine-1-carboxylate
CID 22727032
Tert-butyl 3-oxo-4-(piperidin-4-yl)piperazine-1-carboxylate
CID 23138143
tert-Butyl 3-(aminomethyl)piperazine-1-carboxylate
CID 53413950
Tert-butyl 4-(piperidin-3-yl)piperazine-1-carboxylate
CID 54593612
tert-butyl (2S)-2-methyl-5-oxopiperazine-1-carboxylate
CID 90402439
tert-Butyl (2R)-2-methyl-5-oxo-piperazine-1-carboxylate
CID 155904266
Tert-butyl 4-[methyl(piperidin-4-yl)amino]piperidine-1-carboxylate
CID 156292820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 154060858) is tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is CC(=O)N1CCN(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)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KUWIZCCOBXYLMP-FMKPAKJESA-N. The full InChI is InChI=1S/C18H34N4O3/c1-13-9-19-16(12-22(13)17(24)25-18(4,5)6)11-20-7-8-21(15(3)23)10-14(20)2/h13-14,16,19H,7-12H2,1-6H3/t13-,14-,16+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 1.14, 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)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154060858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).