1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H28N2O4S — CID 134703781

IUPAC1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cccc(OCCN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1C
InChIInChI=1S/C17H28N2O4S/c1-13-6-5-7-17(14(13)2)23-9-8-19-10-15(16(20)11-19)12-24(21,22)18(3)4/h5-7,15-16,20H,8-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyYRYSFFFDCYIGEZ-HOTGVXAUSA-N
MW356.49 g/mol
LogP0.87
Rot. Bonds7

About 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134703781) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134703781
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cccc(OCCN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1C
InChIInChI=1S/C17H28N2O4S/c1-13-6-5-7-17(14(13)2)23-9-8-19-10-15(16(20)11-19)12-24(21,22)18(3)4/h5-7,15-16,20H,8-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyYRYSFFFDCYIGEZ-HOTGVXAUSA-N
XLogP0.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714467
1-[(3R,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699783
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697998
1-[(3R,4R)-4-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701493
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120749088
1-[2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2934238
4-[1-[2-(2,3-dimethylphenoxy)ethyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138387388
1-[3-(2,3-dimethylphenoxy)propyl]piperidin-3-ol
CID 127029872
1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134707476
(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 129368712
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120744734
1-[(3R,4R)-4-hydroxy-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 157017882

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134703781) is 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1cccc(OCCN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1C.
What is the InChIKey of 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is YRYSFFFDCYIGEZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-13-6-5-7-17(14(13)2)23-9-8-19-10-15(16(20)11-19)12-24(21,22)18(3)4/h5-7,15-16,20H,8-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 356.49 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134703781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).