methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate

C17H23NO5S — CID 25195766

IUPACmethyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESC=Cc1cc(S(=O)(=O)N2CCCC2C(=O)OC)ccc1OC(C)C
InChIInChI=1S/C17H23NO5S/c1-5-13-11-14(8-9-16(13)23-12(2)3)24(20,21)18-10-6-7-15(18)17(19)22-4/h5,8-9,11-12,15H,1,6-7,10H2,2-4H3
InChIKeyXPABVMZDDKTOKB-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.44
Rot. Bonds6

About methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 25195766) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID25195766
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESC=Cc1cc(S(=O)(=O)N2CCCC2C(=O)OC)ccc1OC(C)C
InChIInChI=1S/C17H23NO5S/c1-5-13-11-14(8-9-16(13)23-12(2)3)24(20,21)18-10-6-7-15(18)17(19)22-4/h5,8-9,11-12,15H,1,6-7,10H2,2-4H3
InChIKeyXPABVMZDDKTOKB-UHFFFAOYSA-N
XLogP2.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 25195766) is methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate is C=Cc1cc(S(=O)(=O)N2CCCC2C(=O)OC)ccc1OC(C)C.
What is the InChIKey of methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XPABVMZDDKTOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-5-13-11-14(8-9-16(13)23-12(2)3)24(20,21)18-10-6-7-15(18)17(19)22-4/h5,8-9,11-12,15H,1,6-7,10H2,2-4H3.
What are the key properties of methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-ethenyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25195766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).