(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid

C16H21NO6S — CID 125135098

IUPAC(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14-6-4-13(5-7-14)23-10-2-3-15(18)17-9-8-12(11-17)16(19)20/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyYSVCWWZIXUFFCR-GFCCVEGCSA-N
MW355.41 g/mol
LogP1.18
Rot. Bonds7

About (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125135098) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125135098
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14-6-4-13(5-7-14)23-10-2-3-15(18)17-9-8-12(11-17)16(19)20/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyYSVCWWZIXUFFCR-GFCCVEGCSA-N
XLogP1.18
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid (CID 125135098) is (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YSVCWWZIXUFFCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-24(21,22)14-6-4-13(5-7-14)23-10-2-3-15(18)17-9-8-12(11-17)16(19)20/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125135098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).