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

C21H25FN2O6S — CID 25204312

IUPACpropan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3F)c(=O)c2)CC1
InChIInChI=1S/C21H25FN2O6S/c1-14(2)29-21(26)23-9-6-15(7-10-23)30-16-8-11-24(20(25)12-16)19-5-4-17(13-18(19)22)31(3,27)28/h4-5,8,11-15H,6-7,9-10H2,1-3H3
InChIKeyAZMQDXHIBMNHAQ-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.77
Rot. Bonds5

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

propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 25204312) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID25204312
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Namepropan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3F)c(=O)c2)CC1
InChIInChI=1S/C21H25FN2O6S/c1-14(2)29-21(26)23-9-6-15(7-10-23)30-16-8-11-24(20(25)12-16)19-5-4-17(13-18(19)22)31(3,27)28/h4-5,8,11-15H,6-7,9-10H2,1-3H3
InChIKeyAZMQDXHIBMNHAQ-UHFFFAOYSA-N
XLogP2.77
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.77
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-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 25204312) is propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3F)c(=O)c2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is AZMQDXHIBMNHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-14(2)29-21(26)23-9-6-15(7-10-23)30-16-8-11-24(20(25)12-16)19-5-4-17(13-18(19)22)31(3,27)28/h4-5,8,11-15H,6-7,9-10H2,1-3H3.
What are the key properties of propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 452.50 g/mol, XLogP of 2.77, 5 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-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 25204312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).