(1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol

C19H29NO3S — CID 122371027

IUPAC(1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]([C@H]3C[C@@H]([C@H](C)O)C3(C)C)C2)cc1
InChIInChI=1S/C19H29NO3S/c1-13-5-7-16(8-6-13)24(22,23)20-10-9-15(12-20)18-11-17(14(2)21)19(18,3)4/h5-8,14-15,17-18,21H,9-12H2,1-4H3/t14-,15+,17-,18+/m0/s1
InChIKeyRQGOSIZKBDHNHL-CIRFHOKZSA-N
MW351.51 g/mol
LogP3.05
Rot. Bonds4

About (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol

(1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol (PubChem CID 122371027) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol
PubChem CID122371027
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name(1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]([C@H]3C[C@@H]([C@H](C)O)C3(C)C)C2)cc1
InChIInChI=1S/C19H29NO3S/c1-13-5-7-16(8-6-13)24(22,23)20-10-9-15(12-20)18-11-17(14(2)21)19(18,3)4/h5-8,14-15,17-18,21H,9-12H2,1-4H3/t14-,15+,17-,18+/m0/s1
InChIKeyRQGOSIZKBDHNHL-CIRFHOKZSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 112626701
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol?
The IUPAC name of (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol (CID 122371027) is (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol.
What is the SMILES notation for (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol?
The canonical SMILES for (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol is Cc1ccc(S(=O)(=O)N2CC[C@@H]([C@H]3C[C@@H]([C@H](C)O)C3(C)C)C2)cc1.
What is the InChIKey of (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol?
The InChIKey is RQGOSIZKBDHNHL-CIRFHOKZSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-13-5-7-16(8-6-13)24(22,23)20-10-9-15(12-20)18-11-17(14(2)21)19(18,3)4/h5-8,14-15,17-18,21H,9-12H2,1-4H3/t14-,15+,17-,18+/m0/s1.
What are the key properties of (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol?
(1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol has a molecular weight of 351.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol is sourced from PubChem (CID 122371027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).