1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C11H19NO5S — CID 50952746

IUPAC1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H19NO5S/c1-8(2)7-18(16,17)4-3-12-6-9(11(14)15)5-10(12)13/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyHQIGTHKPMTUMHP-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.01
Rot. Bonds6

About 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50952746) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50952746
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H19NO5S/c1-8(2)7-18(16,17)4-3-12-6-9(11(14)15)5-10(12)13/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyHQIGTHKPMTUMHP-UHFFFAOYSA-N
XLogP-0.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50952746) is 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)CS(=O)(=O)CCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HQIGTHKPMTUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-8(2)7-18(16,17)4-3-12-6-9(11(14)15)5-10(12)13/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50952746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).