1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid

C11H21NO4S — CID 79372121

IUPAC1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CCC(C(=O)O)C1C
InChIInChI=1S/C11H21NO4S/c1-3-17(15,16)8-4-6-12-7-5-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeySVMFFCGVHBABRF-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.61
Rot. Bonds6

About 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid

1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372121) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372121
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CCC(C(=O)O)C1C
InChIInChI=1S/C11H21NO4S/c1-3-17(15,16)8-4-6-12-7-5-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeySVMFFCGVHBABRF-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 106727622
1-heptyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371042
1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372113
1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid
CID 114239893
(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 96604229
1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid
CID 106713241
2-methyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 79370819
1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370177
2-methyl-1-(2-phenylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 79370157
1-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369030
1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369952
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79372121) is 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid is CCS(=O)(=O)CCCN1CCC(C(=O)O)C1C.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SVMFFCGVHBABRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-17(15,16)8-4-6-12-7-5-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).