methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C12H13F2NO4S — CID 154409043

IUPACmethyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13F2NO4S/c1-19-12(16)11-10(14)6-7-15(11)20(17,18)9-4-2-8(13)3-5-9/h2-5,10-11H,6-7H2,1H3/t10-,11?/m0/s1
InChIKeyISPMWRIAOORCDS-VUWPPUDQSA-N
MW305.30 g/mol
LogP1.10
Rot. Bonds3

About methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 154409043) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID154409043
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Namemethyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13F2NO4S/c1-19-12(16)11-10(14)6-7-15(11)20(17,18)9-4-2-8(13)3-5-9/h2-5,10-11H,6-7H2,1H3/t10-,11?/m0/s1
InChIKeyISPMWRIAOORCDS-VUWPPUDQSA-N
XLogP1.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(Z)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide
CID 147601742
(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide
CID 172933294
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
(3aR,5S,7aR)-1-(4-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124789191
(2S,3S)-2-benzyl-1-(4-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 97470421
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoate
CID 55600254
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 154409043) is methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ISPMWRIAOORCDS-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-19-12(16)11-10(14)6-7-15(11)20(17,18)9-4-2-8(13)3-5-9/h2-5,10-11H,6-7H2,1H3/t10-,11?/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 154409043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).