2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid

C11H20N2O4S — CID 113486651

IUPAC2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CS(C)=O)NC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C11H20N2O4S/c1-7(6-18(3)17)12-11(16)13-5-4-9(8(13)2)10(14)15/h7-9H,4-6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyXOECRXDGMBCUCX-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.26
Rot. Bonds4

About 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 113486651) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID113486651
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CS(C)=O)NC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C11H20N2O4S/c1-7(6-18(3)17)12-11(16)13-5-4-9(8(13)2)10(14)15/h7-9H,4-6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyXOECRXDGMBCUCX-UHFFFAOYSA-N
XLogP0.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 107071891
1-(1-ethoxypropan-2-ylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383765
1-(2-methoxypropylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 102699792
2-methyl-1-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79382802
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
2-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79383140
2-methyl-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79383205
2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 80586452
4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 114430547
2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 114873795
1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 83112725
2-methyl-1-[[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 79383362

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 113486651) is 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid is CC(CS(C)=O)NC(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XOECRXDGMBCUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-7(6-18(3)17)12-11(16)13-5-4-9(8(13)2)10(14)15/h7-9H,4-6H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113486651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).