1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid

C14H20N2O5S — CID 71941905

IUPAC1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(CN(C)S(=O)(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C14H20N2O5S/c1-15(10-11-5-3-6-12(9-11)21-2)22(19,20)16-8-4-7-13(16)14(17)18/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyZNDFEPVORDSHGU-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.92
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid

1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71941905) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid
PubChem CID71941905
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(CN(C)S(=O)(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C14H20N2O5S/c1-15(10-11-5-3-6-12(9-11)21-2)22(19,20)16-8-4-7-13(16)14(17)18/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyZNDFEPVORDSHGU-UHFFFAOYSA-N
XLogP0.92
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl(pyridin-3-ylmethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857794
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
3-amino-N-[(3-methoxyphenyl)methyl]-N-methylazetidine-1-sulfonamide
CID 65245123
(3-methoxyphenyl)methyl-methylsulfamic acid
CID 112705076
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
N-[(3-methoxyphenyl)methyl-methylsulfamoyl]-N-methylazetidin-3-amine
CID 66188280
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
1-[(3-methoxyphenyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62001735
(3R)-3-[[(3-methoxyphenyl)methyl-methylsulfamoyl]amino]pyrrolidine
CID 79685210
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid (CID 71941905) is 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid is COc1cccc(CN(C)S(=O)(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZNDFEPVORDSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-15(10-11-5-3-6-12(9-11)21-2)22(19,20)16-8-4-7-13(16)14(17)18/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid?
1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71941905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).