1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid

C11H20N2O5S — CID 63147591

IUPAC1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCS(=O)(=O)CCC(N)=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(10(15)16)3-4-13(8-11)5-7-19(17,18)6-2-9(12)14/h2-8H2,1H3,(H2,12,14)(H,15,16)
InChIKeyDDKCAXNHCFADIO-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.93
Rot. Bonds7

About 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63147591) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63147591
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCS(=O)(=O)CCC(N)=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(10(15)16)3-4-13(8-11)5-7-19(17,18)6-2-9(12)14/h2-8H2,1H3,(H2,12,14)(H,15,16)
InChIKeyDDKCAXNHCFADIO-UHFFFAOYSA-N
XLogP-0.93
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63147591) is 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(CCS(=O)(=O)CCC(N)=O)C1.
What is the InChIKey of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DDKCAXNHCFADIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(10(15)16)3-4-13(8-11)5-7-19(17,18)6-2-9(12)14/h2-8H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of -0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).