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

C20H24N2O6S — CID 118715132

IUPACpropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIInChI=1S/C20H24N2O6S/c1-14(2)28-20(24)21-11-15(12-21)13-27-17-8-9-22(19(23)10-17)16-4-6-18(7-5-16)29(3,25)26/h4-10,14-15H,11-13H2,1-3H3
InChIKeyKDRPFAOZVPZIFC-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.10
Rot. Bonds6

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

propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 118715132) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID118715132
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Namepropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIInChI=1S/C20H24N2O6S/c1-14(2)28-20(24)21-11-15(12-21)13-27-17-8-9-22(19(23)10-17)16-4-6-18(7-5-16)29(3,25)26/h4-10,14-15H,11-13H2,1-3H3
InChIKeyKDRPFAOZVPZIFC-UHFFFAOYSA-N
XLogP2.10
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.10
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]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 118715132) is propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)OC(=O)N1CC(COc2ccn(-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]oxymethyl]azetidine-1-carboxylate?
The InChIKey is KDRPFAOZVPZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14(2)28-20(24)21-11-15(12-21)13-27-17-8-9-22(19(23)10-17)16-4-6-18(7-5-16)29(3,25)26/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate?
propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.10, 6 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]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 118715132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).