benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate

C16H24N2O5S — CID 86651906

IUPACbenzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate
SMILESCC(CN1CCN(C(=O)OCc2ccccc2)CC1)OS(C)(=O)=O
InChIInChI=1S/C16H24N2O5S/c1-14(23-24(2,20)21)12-17-8-10-18(11-9-17)16(19)22-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
InChIKeyKJHKQQUBQAVSAY-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.31
Rot. Bonds6

About benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate

benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate (PubChem CID 86651906) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate
PubChem CID86651906
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Namebenzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate
SMILESCC(CN1CCN(C(=O)OCc2ccccc2)CC1)OS(C)(=O)=O
InChIInChI=1S/C16H24N2O5S/c1-14(23-24(2,20)21)12-17-8-10-18(11-9-17)16(19)22-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
InChIKeyKJHKQQUBQAVSAY-UHFFFAOYSA-N
XLogP1.31
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
CID 131999377
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate (CID 86651906) is benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate is CC(CN1CCN(C(=O)OCc2ccccc2)CC1)OS(C)(=O)=O.
What is the InChIKey of benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The InChIKey is KJHKQQUBQAVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-14(23-24(2,20)21)12-17-8-10-18(11-9-17)16(19)22-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3.
What are the key properties of benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate?
benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate is sourced from PubChem (CID 86651906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).