tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride

C32H57ClN4O7S — CID 161277475

IUPACtert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCN(CCCO)CC1.CCCCN1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H26N2O2.C12H24N2O3.C7H7ClO2S/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4;1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h5-11H2,1-4H3;15H,4-10H2,1-3H3;2-5H,1H3
InChIKeyVEQAYNAPXTUYNF-UHFFFAOYSA-N
MW677.35 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride

tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride (PubChem CID 161277475) has the molecular formula C32H57ClN4O7S and a molecular weight of 677.35 g/mol. Its IUPAC name is tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride
PubChem CID161277475
Molecular FormulaC32H57ClN4O7S
Molecular Weight677.35 g/mol
Exact Mass676.36
IUPAC Nametert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCN(CCCO)CC1.CCCCN1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H26N2O2.C12H24N2O3.C7H7ClO2S/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4;1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h5-11H2,1-4H3;15H,4-10H2,1-3H3;2-5H,1H3
InChIKeyVEQAYNAPXTUYNF-UHFFFAOYSA-N
XLogP5.18
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate
CID 174179086
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride?
The IUPAC name of tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride (CID 161277475) is tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride?
The canonical SMILES for tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride is CC(C)(C)OC(=O)N1CCN(CCCO)CC1.CCCCN1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride?
The InChIKey is VEQAYNAPXTUYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C12H24N2O3.C7H7ClO2S/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4;1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h5-11H2,1-4H3;15H,4-10H2,1-3H3;2-5H,1H3.
What are the key properties of tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride?
tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride has a molecular weight of 677.35 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 161277475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).