1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H16F3NO5S — CID 63709615

IUPAC1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO5S/c1-2-19-5-6-20(17,18)14-4-3-9(7-14,8(15)16)10(11,12)13/h2-7H2,1H3,(H,15,16)
InChIKeyYQDWOJPHHYLSQR-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.69
Rot. Bonds6

About 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709615) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709615
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO5S/c1-2-19-5-6-20(17,18)14-4-3-9(7-14,8(15)16)10(11,12)13/h2-7H2,1H3,(H,15,16)
InChIKeyYQDWOJPHHYLSQR-UHFFFAOYSA-N
XLogP0.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2,2,3,3,3-Pentafluoropropoxy)ethylsulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 141939946
1,1,2-Trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
CID 177070545
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709615) is 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YQDWOJPHHYLSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c1-2-19-5-6-20(17,18)14-4-3-9(7-14,8(15)16)10(11,12)13/h2-7H2,1H3,(H,15,16).
What are the key properties of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).