(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol

C14H20FNO4S — CID 72883173

IUPAC(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)[C@@](C)(O)C2)cc1F
InChIInChI=1S/C14H20FNO4S/c1-13(2)8-16(9-14(13,3)17)21(18,19)10-5-6-12(20-4)11(15)7-10/h5-7,17H,8-9H2,1-4H3/t14-/m0/s1
InChIKeyWCDSNYVLVNJDQT-AWEZNQCLSA-N
MW317.38 g/mol
LogP1.62
Rot. Bonds3

About (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol

(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol (PubChem CID 72883173) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol
PubChem CID72883173
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)[C@@](C)(O)C2)cc1F
InChIInChI=1S/C14H20FNO4S/c1-13(2)8-16(9-14(13,3)17)21(18,19)10-5-6-12(20-4)11(15)7-10/h5-7,17H,8-9H2,1-4H3/t14-/m0/s1
InChIKeyWCDSNYVLVNJDQT-AWEZNQCLSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3,4-diol
CID 137637901
3-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methoxybenzene-1-sulfonamide
CID 49718104
{(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-methoxyphenyl)sulfonyl]-3-pyrrolidinyl}methanol
CID 72934969
(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 74224275
5-Fluoro-2-methoxy-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915442
3-[(Dimethylamino)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 118740327
3-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 118741485
(3S,4S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3,4-diol
CID 137647310
1-[(4-Methoxyphenyl)sulfonyl]pyrrolidine
CID 247207
(3S)-1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylpyrrolidin-3-ol
CID 148464766
3-({4-[(4-Methoxyphenyl)sulfonyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
CID 70773010
(3R*,4R*)-3-cyclobutyl-1-[(3-methoxyphenyl)sulfonyl]-4-methyl-3-pyrrolidinol
CID 72896698

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol (CID 72883173) is (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol is COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@](C)(O)C2)cc1F.
What is the InChIKey of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
The InChIKey is WCDSNYVLVNJDQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-13(2)8-16(9-14(13,3)17)21(18,19)10-5-6-12(20-4)11(15)7-10/h5-7,17H,8-9H2,1-4H3/t14-/m0/s1.
What are the key properties of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol has a molecular weight of 317.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol is sourced from PubChem (CID 72883173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).