[(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride

C13H28Cl2N4O3 — CID 138679070

IUPAC[(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride
SMILESC[C@@H]1CN[C@@H](COC(=O)N2C[C@H](CO)NC[C@H]2C)CN1.Cl.Cl
InChIInChI=1S/C13H26N4O3.2ClH/c1-9-3-15-11(5-14-9)8-20-13(19)17-6-12(7-18)16-4-10(17)2;;/h9-12,14-16,18H,3-8H2,1-2H3;2*1H/t9-,10-,11-,12-;;/m1../s1
InChIKeyXYICSPGNIJTOHM-IZRITHPOSA-N
MW359.30 g/mol
LogP-0.43
Rot. Bonds3

About [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride

[(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride (PubChem CID 138679070) has the molecular formula C13H28Cl2N4O3 and a molecular weight of 359.30 g/mol. Its IUPAC name is [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride
PubChem CID138679070
Molecular FormulaC13H28Cl2N4O3
Molecular Weight359.30 g/mol
Exact Mass358.15
IUPAC Name[(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride
SMILESC[C@@H]1CN[C@@H](COC(=O)N2C[C@H](CO)NC[C@H]2C)CN1.Cl.Cl
InChIInChI=1S/C13H26N4O3.2ClH/c1-9-3-15-11(5-14-9)8-20-13(19)17-6-12(7-18)16-4-10(17)2;;/h9-12,14-16,18H,3-8H2,1-2H3;2*1H/t9-,10-,11-,12-;;/m1../s1
InChIKeyXYICSPGNIJTOHM-IZRITHPOSA-N
XLogP-0.43
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride?
The IUPAC name of [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride (CID 138679070) is [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride is C[C@@H]1CN[C@@H](COC(=O)N2C[C@H](CO)NC[C@H]2C)CN1.Cl.Cl.
What is the InChIKey of [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride?
The InChIKey is XYICSPGNIJTOHM-IZRITHPOSA-N. The full InChI is InChI=1S/C13H26N4O3.2ClH/c1-9-3-15-11(5-14-9)8-20-13(19)17-6-12(7-18)16-4-10(17)2;;/h9-12,14-16,18H,3-8H2,1-2H3;2*1H/t9-,10-,11-,12-;;/m1../s1.
What are the key properties of [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride?
[(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride has a molecular weight of 359.30 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 138679070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).