2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid

C15H23N3O5S — CID 139389422

IUPAC2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CCC(CCCOc2cccc(S(N)(=O)=O)n2)N1C(=O)O
InChIInChI=1S/C15H23N3O5S/c1-15(2)9-8-11(18(15)14(19)20)5-4-10-23-12-6-3-7-13(17-12)24(16,21)22/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20)(H2,16,21,22)
InChIKeyHXVVLCNARAWTLA-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.81
Rot. Bonds6

About 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid

2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid (PubChem CID 139389422) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid
PubChem CID139389422
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CCC(CCCOc2cccc(S(N)(=O)=O)n2)N1C(=O)O
InChIInChI=1S/C15H23N3O5S/c1-15(2)9-8-11(18(15)14(19)20)5-4-10-23-12-6-3-7-13(17-12)24(16,21)22/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20)(H2,16,21,22)
InChIKeyHXVVLCNARAWTLA-UHFFFAOYSA-N
XLogP1.81
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid (CID 139389422) is 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid is CC1(C)CCC(CCCOc2cccc(S(N)(=O)=O)n2)N1C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HXVVLCNARAWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-15(2)9-8-11(18(15)14(19)20)5-4-10-23-12-6-3-7-13(17-12)24(16,21)22/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20)(H2,16,21,22).
What are the key properties of 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid?
2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[3-[(6-sulfamoyl-2-pyridinyl)oxy]propyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).