ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine

C21H35NO4S — CID 172620544

IUPACethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine
SMILESCC.CCCN1CC(C)C(COc2ccc(C3(S(C)(=O)=O)COC3)cc2)C1
InChIInChI=1S/C19H29NO4S.C2H6/c1-4-9-20-10-15(2)16(11-20)12-24-18-7-5-17(6-8-18)19(13-23-14-19)25(3,21)22;1-2/h5-8,15-16H,4,9-14H2,1-3H3;1-2H3
InChIKeyNQQAGWWCSQGYET-UHFFFAOYSA-N
MW397.58 g/mol
LogP3.34
Rot. Bonds7

About ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine

ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine (PubChem CID 172620544) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine.

Molecular Properties

Compound Nameethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine
PubChem CID172620544
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Nameethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine
SMILESCC.CCCN1CC(C)C(COc2ccc(C3(S(C)(=O)=O)COC3)cc2)C1
InChIInChI=1S/C19H29NO4S.C2H6/c1-4-9-20-10-15(2)16(11-20)12-24-18-7-5-17(6-8-18)19(13-23-14-19)25(3,21)22;1-2/h5-8,15-16H,4,9-14H2,1-3H3;1-2H3
InChIKeyNQQAGWWCSQGYET-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-5-[2-[3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 169274918
3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine
CID 172620574
3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 164906201
3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957874
4-methyl-1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-amine
CID 103576883
(3S,4S)-3,4-dimethyl-1-propylpyrrolidine
CID 59055005
1-[2-(4-ethoxyphenoxy)ethyl]-4-methylpyrrolidin-3-amine
CID 103576954
3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 172620678
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
(2R)-2-[(4-bromophenoxy)methyl]-4-propylmorpholine
CID 99979881
1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene
CID 124748377

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine?
The IUPAC name of ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine (CID 172620544) is ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine.
What is the SMILES notation for ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine?
The canonical SMILES for ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine is CC.CCCN1CC(C)C(COc2ccc(C3(S(C)(=O)=O)COC3)cc2)C1.
What is the InChIKey of ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine?
The InChIKey is NQQAGWWCSQGYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S.C2H6/c1-4-9-20-10-15(2)16(11-20)12-24-18-7-5-17(6-8-18)19(13-23-14-19)25(3,21)22;1-2/h5-8,15-16H,4,9-14H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine?
ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine has a molecular weight of 397.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine is sourced from PubChem (CID 172620544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).