methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate

C17H23NO6S — CID 91624719

IUPACmethyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H23NO6S/c1-23-13-10-15(17(20)24-2)18(11-13)16(19)9-6-12-4-7-14(8-5-12)25(3,21)22/h4-5,7-8,13,15H,6,9-11H2,1-3H3
InChIKeyUASLHFLLQAYVPZ-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.81
Rot. Bonds6

About methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate

methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 91624719) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID91624719
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H23NO6S/c1-23-13-10-15(17(20)24-2)18(11-13)16(19)9-6-12-4-7-14(8-5-12)25(3,21)22/h4-5,7-8,13,15H,6,9-11H2,1-3H3
InChIKeyUASLHFLLQAYVPZ-UHFFFAOYSA-N
XLogP0.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate (CID 91624719) is methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(OC)CN1C(=O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is UASLHFLLQAYVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-23-13-10-15(17(20)24-2)18(11-13)16(19)9-6-12-4-7-14(8-5-12)25(3,21)22/h4-5,7-8,13,15H,6,9-11H2,1-3H3.
What are the key properties of methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91624719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).