1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H22N2O6S — CID 136533082

IUPAC1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCNS(=O)(=O)CC2CCOCC2)C1
InChIInChI=1S/C13H22N2O6S/c16-12-7-11(13(17)18)8-15(12)4-3-14-22(19,20)9-10-1-5-21-6-2-10/h10-11,14H,1-9H2,(H,17,18)
InChIKeyXAFTYWXOWCOROL-UHFFFAOYSA-N
MW334.39 g/mol
LogP-0.73
Rot. Bonds7

About 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 136533082) has the molecular formula C13H22N2O6S and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID136533082
Molecular FormulaC13H22N2O6S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCNS(=O)(=O)CC2CCOCC2)C1
InChIInChI=1S/C13H22N2O6S/c16-12-7-11(13(17)18)8-15(12)4-3-14-22(19,20)9-10-1-5-21-6-2-10/h10-11,14H,1-9H2,(H,17,18)
InChIKeyXAFTYWXOWCOROL-UHFFFAOYSA-N
XLogP-0.73
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82512183
1-[3-(methanesulfonamido)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106332650
1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid
CID 116837751
5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid
CID 168691341
1-(2-acetamidoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 43552674
5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid
CID 83295024
1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691354
1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801
1-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193064
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
1-[2-(2-hydroxypropylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690171
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 136533082) is 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCNS(=O)(=O)CC2CCOCC2)C1.
What is the InChIKey of 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XAFTYWXOWCOROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S/c16-12-7-11(13(17)18)8-15(12)4-3-14-22(19,20)9-10-1-5-21-6-2-10/h10-11,14H,1-9H2,(H,17,18).
What are the key properties of 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 334.39 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136533082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).