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

C21H26N2O6S — CID 118715130

IUPACpropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIInChI=1S/C21H26N2O6S/c1-15(2)29-21(25)22-10-8-16(13-22)14-28-18-9-11-23(20(24)12-18)17-4-6-19(7-5-17)30(3,26)27/h4-7,9,11-12,15-16H,8,10,13-14H2,1-3H3
InChIKeyLODAPOVAEGMKHO-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.49
Rot. Bonds6

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

propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 118715130) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID118715130
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Namepropan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIInChI=1S/C21H26N2O6S/c1-15(2)29-21(25)22-10-8-16(13-22)14-28-18-9-11-23(20(24)12-18)17-4-6-19(7-5-17)30(3,26)27/h4-7,9,11-12,15-16H,8,10,13-14H2,1-3H3
InChIKeyLODAPOVAEGMKHO-UHFFFAOYSA-N
XLogP2.49
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.49
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]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 118715130) is propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)OC(=O)N1CCC(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]pyrrolidine-1-carboxylate?
The InChIKey is LODAPOVAEGMKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-15(2)29-21(25)22-10-8-16(13-22)14-28-18-9-11-23(20(24)12-18)17-4-6-19(7-5-17)30(3,26)27/h4-7,9,11-12,15-16H,8,10,13-14H2,1-3H3.
What are the key properties of propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 2.49, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118715130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).