1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C9H17N3O5S — CID 55150083

IUPAC1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)NCCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H17N3O5S/c1-18(16,17)11-4-3-10-9(15)12-5-2-7(6-12)8(13)14/h7,11H,2-6H2,1H3,(H,10,15)(H,13,14)
InChIKeyGHMFGHIJRMMQRO-UHFFFAOYSA-N
MW279.32 g/mol
LogP-1.35
Rot. Bonds5

About 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 55150083) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID55150083
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)NCCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H17N3O5S/c1-18(16,17)11-4-3-10-9(15)12-5-2-7(6-12)8(13)14/h7,11H,2-6H2,1H3,(H,10,15)(H,13,14)
InChIKeyGHMFGHIJRMMQRO-UHFFFAOYSA-N
XLogP-1.35
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 55150083) is 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CS(=O)(=O)NCCNC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GHMFGHIJRMMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-18(16,17)11-4-3-10-9(15)12-5-2-7(6-12)8(13)14/h7,11H,2-6H2,1H3,(H,10,15)(H,13,14).
What are the key properties of 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55150083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).