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

C14H20FNO3S — CID 140922101

IUPAC(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine
SMILESCOC(C)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-10-4-9-14(11(2)19-3)16(10)20(17,18)13-7-5-12(15)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3/t10-,11?,14-/m0/s1
InChIKeyKPWAWCHQCOKZEP-PEMBBPQUSA-N
MW301.38 g/mol
LogP2.40
Rot. Bonds4

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

(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine (PubChem CID 140922101) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine.

Molecular Properties

Compound Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine
PubChem CID140922101
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine
SMILESCOC(C)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-10-4-9-14(11(2)19-3)16(10)20(17,18)13-7-5-12(15)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3/t10-,11?,14-/m0/s1
InChIKeyKPWAWCHQCOKZEP-PEMBBPQUSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
CID 158618436
(2R,5R)-1-(4-methoxyphenyl)sulfonyl-2-methyl-5-propan-2-ylpyrrolidine
CID 16663379
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
CID 139563720
1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine?
The IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine (CID 140922101) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine.
What is the SMILES notation for (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine?
The canonical SMILES for (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine is COC(C)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine?
The InChIKey is KPWAWCHQCOKZEP-PEMBBPQUSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-10-4-9-14(11(2)19-3)16(10)20(17,18)13-7-5-12(15)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3/t10-,11?,14-/m0/s1.
What are the key properties of (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine?
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine has a molecular weight of 301.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine is sourced from PubChem (CID 140922101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).