(1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C18H24FNO6S — CID 169221582

IUPAC(1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C(CCF)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H24FNO6S/c1-3-25-18(22)16(10-11-19)26-17(21)15-5-4-12-20(15)27(23,24)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyPNKDAUXCKIAJDF-AAFJCEBUSA-N
MW401.46 g/mol
LogP1.98
Rot. Bonds8

About (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

(1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 169221582) has the molecular formula C18H24FNO6S and a molecular weight of 401.46 g/mol. Its IUPAC name is (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID169221582
Molecular FormulaC18H24FNO6S
Molecular Weight401.46 g/mol
Exact Mass401.13
IUPAC Name(1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C(CCF)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H24FNO6S/c1-3-25-18(22)16(10-11-19)26-17(21)15-5-4-12-20(15)27(23,24)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyPNKDAUXCKIAJDF-AAFJCEBUSA-N
XLogP1.98
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
Methyl (2S,4R)-4-hydroxy-1-tosylpyrrolidine-2-carboxylate
CID 6930803
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
4-(3-Phenyl-acryloyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569024
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
(S)-7-(Toluene-4-sulfonyl)-1,4-dioxa-7-aza-spiro[4.4]nonane-8-carboxylic acid methyl ester
CID 44576587
(S)-2-(Toluene-4-sulfonyl)-6,10-dioxa-2-aza-spiro[4.5]decane-3-carboxylic acid methyl ester
CID 44576614
methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate
CID 44576615

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 169221582) is (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C(CCF)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is PNKDAUXCKIAJDF-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H24FNO6S/c1-3-25-18(22)16(10-11-19)26-17(21)15-5-4-12-20(15)27(23,24)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10-12H2,1-2H3/t15-,16?/m1/s1.
What are the key properties of (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
(1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 169221582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).