propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate

C22H28N2O6S — CID 25204242

IUPACpropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H28N2O6S/c1-16(2)30-22(26)23-11-8-17(9-12-23)15-29-19-10-13-24(21(25)14-19)18-4-6-20(7-5-18)31(3,27)28/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3
InChIKeyPOCVWVURFWNCKU-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.88
Rot. Bonds6

About propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 25204242) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID25204242
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namepropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H28N2O6S/c1-16(2)30-22(26)23-11-8-17(9-12-23)15-29-19-10-13-24(21(25)14-19)18-4-6-20(7-5-18)31(3,27)28/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3
InChIKeyPOCVWVURFWNCKU-UHFFFAOYSA-N
XLogP2.88
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 25204242) is propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is POCVWVURFWNCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-16(2)30-22(26)23-11-8-17(9-12-23)15-29-19-10-13-24(21(25)14-19)18-4-6-20(7-5-18)31(3,27)28/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3.
What are the key properties of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 25204242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).