tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate

C28H54N4O6 — CID 157063103

IUPACtert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCC=O.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCCO
InChIInChI=1S/C14H28N2O3.C14H26N2O3/c2*1-12-11-16(13(18)19-14(2,3)4)9-8-15(12)7-5-6-10-17/h12,17H,5-11H2,1-4H3;10,12H,5-9,11H2,1-4H3/t2*12-/m00/s1
InChIKeyABOAFIHQCDHPEH-ILSZIBLNSA-N
MW542.76 g/mol
LogP3.61
Rot. Bonds8

About tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate

tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate (PubChem CID 157063103) has the molecular formula C28H54N4O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate
PubChem CID157063103
Molecular FormulaC28H54N4O6
Molecular Weight542.76 g/mol
Exact Mass542.40
IUPAC Nametert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCC=O.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCCO
InChIInChI=1S/C14H28N2O3.C14H26N2O3/c2*1-12-11-16(13(18)19-14(2,3)4)9-8-15(12)7-5-6-10-17/h12,17H,5-11H2,1-4H3;10,12H,5-9,11H2,1-4H3/t2*12-/m00/s1
InChIKeyABOAFIHQCDHPEH-ILSZIBLNSA-N
XLogP3.61
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylpiperazine-1-carboxylate
CID 58007307
tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
CID 170456420
tert-butyl (3S)-3-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 177302136
(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
CID 68807533
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate
CID 58735548
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606
tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate
CID 56785628
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate (CID 157063103) is tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCC=O.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCCO.
What is the InChIKey of tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate?
The InChIKey is ABOAFIHQCDHPEH-ILSZIBLNSA-N. The full InChI is InChI=1S/C14H28N2O3.C14H26N2O3/c2*1-12-11-16(13(18)19-14(2,3)4)9-8-15(12)7-5-6-10-17/h12,17H,5-11H2,1-4H3;10,12H,5-9,11H2,1-4H3/t2*12-/m00/s1.
What are the key properties of tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate has a molecular weight of 542.76 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate is sourced from PubChem (CID 157063103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).