propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate

C19H22N2O6S — CID 118715133

IUPACpropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIInChI=1S/C19H22N2O6S/c1-13(2)26-19(23)20-11-16(12-20)27-15-8-9-21(18(22)10-15)14-4-6-17(7-5-14)28(3,24)25/h4-10,13,16H,11-12H2,1-3H3
InChIKeyNVQAIOSNVHCKIG-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.85
Rot. Bonds5

About propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate

propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 118715133) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID118715133
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namepropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIInChI=1S/C19H22N2O6S/c1-13(2)26-19(23)20-11-16(12-20)27-15-8-9-21(18(22)10-15)14-4-6-17(7-5-14)28(3,24)25/h4-10,13,16H,11-12H2,1-3H3
InChIKeyNVQAIOSNVHCKIG-UHFFFAOYSA-N
XLogP1.85
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate (CID 118715133) is propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate is CC(C)OC(=O)N1CC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1.
What is the InChIKey of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is NVQAIOSNVHCKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13(2)26-19(23)20-11-16(12-20)27-15-8-9-21(18(22)10-15)14-4-6-17(7-5-14)28(3,24)25/h4-10,13,16H,11-12H2,1-3H3.
What are the key properties of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate?
propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 118715133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).