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

C17H28N2O5S — CID 134714467

IUPAC1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCCOc1cccc(OCCN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1
InChIInChI=1S/C17H28N2O5S/c1-4-23-15-6-5-7-16(10-15)24-9-8-19-11-14(17(20)12-19)13-25(21,22)18(2)3/h5-7,10,14,17,20H,4,8-9,11-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyKRSWYBVHKVHSOU-YOEHRIQHSA-N
MW372.49 g/mol
LogP0.65
Rot. Bonds9

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

1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134714467) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134714467
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCCOc1cccc(OCCN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1
InChIInChI=1S/C17H28N2O5S/c1-4-23-15-6-5-7-16(10-15)24-9-8-19-11-14(17(20)12-19)13-25(21,22)18(2)3/h5-7,10,14,17,20H,4,8-9,11-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyKRSWYBVHKVHSOU-YOEHRIQHSA-N
XLogP0.65
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134703781
4-[2-(3-ethoxyphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934905
1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 154918764
1-[2-(3-ethoxyphenoxy)ethyl]piperazine;oxalic acid
CID 2944385
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697998
1-[(3R,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699783
2-[1-[2-(4-ethoxyphenoxy)ethyl]azetidin-3-yl]acetic acid
CID 64617332
1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134707476
1-[2-(3-ethoxyphenoxy)ethyl]piperidine-4-carbonitrile
CID 39373253
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
(2R,6S)-2,6-dimethyl-4-[2-(3-propoxyphenoxy)ethyl]morpholine
CID 7394222
N,N-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 78792872

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134714467) is 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CCOc1cccc(OCCN2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1.
What is the InChIKey of 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is KRSWYBVHKVHSOU-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-4-23-15-6-5-7-16(10-15)24-9-8-19-11-14(17(20)12-19)13-25(21,22)18(2)3/h5-7,10,14,17,20H,4,8-9,11-13H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 0.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134714467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).