(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid

C10H19NO4S — CID 78952354

IUPAC(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C10H19NO4S/c1-8(2)5-7-16(14,15)11-6-3-4-9(11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyFXLLLIOQRQEZIU-SECBINFHSA-N
MW249.33 g/mol
LogP0.91
Rot. Bonds5

About (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid

(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 78952354) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID78952354
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C10H19NO4S/c1-8(2)5-7-16(14,15)11-6-3-4-9(11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyFXLLLIOQRQEZIU-SECBINFHSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883
[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]methanol
CID 63856789
(2R)-1-[2-(1-methylcyclopropyl)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069658
1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
CID 79594113
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
1-[methyl(3-methylbutyl)sulfamoyl]piperidine-2-carboxylic acid
CID 55028848
(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069762
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
(2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 79673182
(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61359148
1-(3-methylbutylsulfonyl)azepan-2-amine
CID 64560531

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid (CID 78952354) is (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid is CC(C)CCS(=O)(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FXLLLIOQRQEZIU-SECBINFHSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(2)5-7-16(14,15)11-6-3-4-9(11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78952354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).