(3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol

C15H22FNO4S — CID 131947475

IUPAC(3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C15H22FNO4S/c1-9(2)11-6-15(14(21-4)5-10(11)3)22(19,20)17-7-12(16)13(18)8-17/h5-6,9,12-13,18H,7-8H2,1-4H3/t12-,13-/m1/s1
InChIKeyJUZRTRWSMAKGGU-CHWSQXEVSA-N
MW331.41 g/mol
LogP1.83
Rot. Bonds4

About (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol

(3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 131947475) has the molecular formula C15H22FNO4S and a molecular weight of 331.41 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID131947475
Molecular FormulaC15H22FNO4S
Molecular Weight331.41 g/mol
Exact Mass331.13
IUPAC Name(3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C15H22FNO4S/c1-9(2)11-6-15(14(21-4)5-10(11)3)22(19,20)17-7-12(16)13(18)8-17/h5-6,9,12-13,18H,7-8H2,1-4H3/t12-,13-/m1/s1
InChIKeyJUZRTRWSMAKGGU-CHWSQXEVSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]morpholine
CID 935156
4-[(5-Isopropyl-2-methoxy-4-methylphenyl)sulfonyl]morpholine
CID 747368
4-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-2,6-dimethylmorpholine
CID 2981287
{[2-Methoxy-4-methyl-5-(methylethyl)phenyl]sulfonyl}dimethylamine
CID 16644736
{[2-Methoxy-5-(methylethyl)phenyl]sulfonyl}pyrrolidine
CID 970492
N-((1-(hydroxymethyl)cyclopropyl)methyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 49670983
(3R)-1-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]-3,4,4-trimethyl-3-pyrrolidinol
CID 72876347
(S)-1-(2-methoxy-4,5-xylylsulfonylamino)-4,4-dimethyl-3-pentanol
CID 95984680
2-ethoxy-N,N-diethyl-5-isopropyl-4-methylbenzenesulfonamide
CID 850053
Cyclohexylethyl{[2-methoxy-4-methyl-5-(methylethyl)phenyl]sulfonyl}amine
CID 20105604
5-isopropyl-2-methoxy-4-methyl-N,N-dipropylbenzenesulfonamide
CID 880134
2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)-5-propan-2-ylbenzenesulfonamide
CID 6472180

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol (CID 131947475) is (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol is COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is JUZRTRWSMAKGGU-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22FNO4S/c1-9(2)11-6-15(14(21-4)5-10(11)3)22(19,20)17-7-12(16)13(18)8-17/h5-6,9,12-13,18H,7-8H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol?
(3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 331.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-fluoro-1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 131947475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).