(3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol

C16H23NO4S — CID 72896698

IUPAC(3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](C)[C@](O)(C3CCC3)C2)c1
InChIInChI=1S/C16H23NO4S/c1-12-10-17(11-16(12,18)13-5-3-6-13)22(19,20)15-8-4-7-14(9-15)21-2/h4,7-9,12-13,18H,3,5-6,10-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyAXZNPTCZZKAGBZ-WBMJQRKESA-N
MW325.43 g/mol
LogP1.87
Rot. Bonds4

About (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol

(3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol (PubChem CID 72896698) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol
PubChem CID72896698
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](C)[C@](O)(C3CCC3)C2)c1
InChIInChI=1S/C16H23NO4S/c1-12-10-17(11-16(12,18)13-5-3-6-13)22(19,20)15-8-4-7-14(9-15)21-2/h4,7-9,12-13,18H,3,5-6,10-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyAXZNPTCZZKAGBZ-WBMJQRKESA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4R*)-4-isopropyl-1-[(3-methoxyphenyl)sulfonyl]-N,N-dimethyl-3-pyrrolidinamine
CID 72875035
(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
CID 72885199
3-[(Dimethylamino)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 118740327
3-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 118741485
3-Methoxy-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915441
CID 134790469
CID 134790469
((2S)-4-{[(tert-Butyl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine
CID 481282
(3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol
CID 164642486
3-Cyclobutyl-1-(4-ethoxy-2-fluorophenyl)sulfonylpyrrolidine
CID 130305547
(3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 125256674
(3R)-1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-3,4,4-trimethyl-3-pyrrolidinol
CID 72883173
1-(3-Fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871382

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol (CID 72896698) is (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol is COc1cccc(S(=O)(=O)N2C[C@@H](C)[C@](O)(C3CCC3)C2)c1.
What is the InChIKey of (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
The InChIKey is AXZNPTCZZKAGBZ-WBMJQRKESA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-10-17(11-16(12,18)13-5-3-6-13)22(19,20)15-8-4-7-14(9-15)21-2/h4,7-9,12-13,18H,3,5-6,10-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol?
(3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol has a molecular weight of 325.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-cyclobutyl-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol is sourced from PubChem (CID 72896698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).