tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate

C17H26N2O5S — CID 53161846

IUPACtert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate
SMILESCC1CCN(S(=O)(=O)c2cccn(CC(=O)OC(C)(C)C)c2=O)CC1
InChIInChI=1S/C17H26N2O5S/c1-13-7-10-19(11-8-13)25(22,23)14-6-5-9-18(16(14)21)12-15(20)24-17(2,3)4/h5-6,9,13H,7-8,10-12H2,1-4H3
InChIKeyABILAJGQHJCFTO-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate

tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate (PubChem CID 53161846) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate
PubChem CID53161846
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Nametert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate
SMILESCC1CCN(S(=O)(=O)c2cccn(CC(=O)OC(C)(C)C)c2=O)CC1
InChIInChI=1S/C17H26N2O5S/c1-13-7-10-19(11-8-13)25(22,23)14-6-5-9-18(16(14)21)12-15(20)24-17(2,3)4/h5-6,9,13H,7-8,10-12H2,1-4H3
InChIKeyABILAJGQHJCFTO-UHFFFAOYSA-N
XLogP1.61
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate (CID 53161846) is tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate is CC1CCN(S(=O)(=O)c2cccn(CC(=O)OC(C)(C)C)c2=O)CC1.
What is the InChIKey of tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate?
The InChIKey is ABILAJGQHJCFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-13-7-10-19(11-8-13)25(22,23)14-6-5-9-18(16(14)21)12-15(20)24-17(2,3)4/h5-6,9,13H,7-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate?
tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate has a molecular weight of 370.47 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 53161846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).