(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid

C26H34F2N2O7S2 — CID 158618436

IUPAC(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
SMILESCOC(C)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S.C12H14FNO4S/c1-10-4-9-14(11(2)19-3)16(10)20(17,18)13-7-5-12(15)6-8-13;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10/h5-8,10-11,14H,4,9H2,1-3H3;3-6,8,11H,2,7H2,1H3,(H,15,16)/t10-,11?,14-;8-,11-/m00/s1
InChIKeyHXRLZSJLLQWJIJ-DBASHHDSSA-N
MW588.70 g/mol
LogP3.85
Rot. Bonds7

About (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid

(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 158618436) has the molecular formula C26H34F2N2O7S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
PubChem CID158618436
Molecular FormulaC26H34F2N2O7S2
Molecular Weight588.70 g/mol
Exact Mass588.18
IUPAC Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
SMILESCOC(C)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S.C12H14FNO4S/c1-10-4-9-14(11(2)19-3)16(10)20(17,18)13-7-5-12(15)6-8-13;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10/h5-8,10-11,14H,4,9H2,1-3H3;3-6,8,11H,2,7H2,1H3,(H,15,16)/t10-,11?,14-;8-,11-/m00/s1
InChIKeyHXRLZSJLLQWJIJ-DBASHHDSSA-N
XLogP3.85
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine
CID 140922101
1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640
(2R,5R)-1-(4-methoxyphenyl)sulfonyl-2-methyl-5-propan-2-ylpyrrolidine
CID 16663379
(2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
CID 136583161
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
CID 139563720
methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate
CID 164674310
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 167983555

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid (CID 158618436) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid is COC(C)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HXRLZSJLLQWJIJ-DBASHHDSSA-N. The full InChI is InChI=1S/C14H20FNO3S.C12H14FNO4S/c1-10-4-9-14(11(2)19-3)16(10)20(17,18)13-7-5-12(15)6-8-13;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10/h5-8,10-11,14H,4,9H2,1-3H3;3-6,8,11H,2,7H2,1H3,(H,15,16)/t10-,11?,14-;8-,11-/m00/s1.
What are the key properties of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 588.70 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158618436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).