tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate

C16H30N2O5S — CID 141154591

IUPACtert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate
SMILESCCCS(=O)(=O)N1CCN(CCCC(=O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O5S/c1-5-13-24(21,22)18-11-9-17(10-12-18)8-6-7-14(19)15(20)23-16(2,3)4/h5-13H2,1-4H3
InChIKeyZARRGSDYTNLMLR-UHFFFAOYSA-N
MW362.49 g/mol
LogP1.03
Rot. Bonds8

About tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate

tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate (PubChem CID 141154591) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate
PubChem CID141154591
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Nametert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate
SMILESCCCS(=O)(=O)N1CCN(CCCC(=O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O5S/c1-5-13-24(21,22)18-11-9-17(10-12-18)8-6-7-14(19)15(20)23-16(2,3)4/h5-13H2,1-4H3
InChIKeyZARRGSDYTNLMLR-UHFFFAOYSA-N
XLogP1.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate?
The IUPAC name of tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate (CID 141154591) is tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate.
What is the SMILES notation for tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate?
The canonical SMILES for tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate is CCCS(=O)(=O)N1CCN(CCCC(=O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate?
The InChIKey is ZARRGSDYTNLMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-5-13-24(21,22)18-11-9-17(10-12-18)8-6-7-14(19)15(20)23-16(2,3)4/h5-13H2,1-4H3.
What are the key properties of tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate?
tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate has a molecular weight of 362.49 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-5-(4-propylsulfonylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 141154591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).