2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid

C18H25N3O5S — CID 66746740

IUPAC2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2cccc(CS(N)(=O)=O)c2C#N)CCN1C(=O)O
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)16-12(7-8-21(16)17(22)23)10-26-15-6-4-5-13(14(15)9-19)11-27(20,24)25/h4-6,12,16H,7-8,10-11H2,1-3H3,(H,22,23)(H2,20,24,25)
InChIKeyJQDXRTOANLBPLE-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.14
Rot. Bonds5

About 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 66746740) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID66746740
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2cccc(CS(N)(=O)=O)c2C#N)CCN1C(=O)O
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)16-12(7-8-21(16)17(22)23)10-26-15-6-4-5-13(14(15)9-19)11-27(20,24)25/h4-6,12,16H,7-8,10-11H2,1-3H3,(H,22,23)(H2,20,24,25)
InChIKeyJQDXRTOANLBPLE-UHFFFAOYSA-N
XLogP2.14
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 66746740) is 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(COc2cccc(CS(N)(=O)=O)c2C#N)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JQDXRTOANLBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)16-12(7-8-21(16)17(22)23)10-26-15-6-4-5-13(14(15)9-19)11-27(20,24)25/h4-6,12,16H,7-8,10-11H2,1-3H3,(H,22,23)(H2,20,24,25).
What are the key properties of 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66746740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).