tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride

C33H65ClN6O8 — CID 158852002

IUPACtert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)OC(=O)N1CCNC[C@@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl
InChIInChI=1S/C14H26N2O4.C10H20N2O2.C9H18N2O2.ClH/c1-10(2)19-13(18)16-8-7-15(9-11(16)3)12(17)20-14(4,5)6;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)13-9(12)11-5-4-10-6-8(11)3;/h10-11H,7-9H2,1-6H3;8,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3;1H/t11-;2*8-;/m000./s1
InChIKeyZUPQSEXXQXKFBV-HTKTVERDSA-N
MW709.37 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride

tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride (PubChem CID 158852002) has the molecular formula C33H65ClN6O8 and a molecular weight of 709.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride
PubChem CID158852002
Molecular FormulaC33H65ClN6O8
Molecular Weight709.37 g/mol
Exact Mass708.46
IUPAC Nametert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)OC(=O)N1CCNC[C@@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl
InChIInChI=1S/C14H26N2O4.C10H20N2O2.C9H18N2O2.ClH/c1-10(2)19-13(18)16-8-7-15(9-11(16)3)12(17)20-14(4,5)6;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)13-9(12)11-5-4-10-6-8(11)3;/h10-11H,7-9H2,1-6H3;8,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3;1H/t11-;2*8-;/m000./s1
InChIKeyZUPQSEXXQXKFBV-HTKTVERDSA-N
XLogP4.93
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride 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

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride
CID 159790616
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate
CID 157233156
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate
CID 157233157
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane
CID 157406661
Tert-butyl 4-butan-2-ylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157713949
tert-butyl (2R)-4-cyclobutyl-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-cyclobutyl-3-methylpiperazine
CID 157733763
Tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
CID 158005141
Tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine
CID 158690860
acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone
CID 158694175
tert-butyl (3S,5R)-3,5-dimethyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine
CID 158767629
Tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride
CID 159129720
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride
CID 159129722

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride (CID 158852002) is tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride is CC(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)OC(=O)N1CCNC[C@@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl.
What is the InChIKey of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is ZUPQSEXXQXKFBV-HTKTVERDSA-N. The full InChI is InChI=1S/C14H26N2O4.C10H20N2O2.C9H18N2O2.ClH/c1-10(2)19-13(18)16-8-7-15(9-11(16)3)12(17)20-14(4,5)6;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)13-9(12)11-5-4-10-6-8(11)3;/h10-11H,7-9H2,1-6H3;8,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3;1H/t11-;2*8-;/m000./s1.
What are the key properties of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride?
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 709.37 g/mol, XLogP of 4.93, 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-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 158852002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).