[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone

C20H23NO2S — CID 118779278

IUPAC[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1cccc(-c2ccccc2SC)c1
InChIInChI=1S/C20H23NO2S/c1-23-14-17-9-6-12-21(17)20(22)16-8-5-7-15(13-16)18-10-3-4-11-19(18)24-2/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyQTWJFTJCRLQLGO-KRWDZBQOSA-N
MW341.48 g/mol
LogP4.33
Rot. Bonds5

About [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone

[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone (PubChem CID 118779278) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone
PubChem CID118779278
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1cccc(-c2ccccc2SC)c1
InChIInChI=1S/C20H23NO2S/c1-23-14-17-9-6-12-21(17)20(22)16-8-5-7-15(13-16)18-10-3-4-11-19(18)24-2/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3/t17-/m0/s1
InChIKeyQTWJFTJCRLQLGO-KRWDZBQOSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(methoxymethyl)pyrrolidin-1-yl]-[3-(5-methoxy-3-pyridinyl)phenyl]methanone
CID 156607723
[4-(2,3-difluorophenyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 118794181
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methanone
CID 121497442
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116816
2-fluoro-6-[3-[(2S)-2-propylpyrrolidine-1-carbonyl]phenyl]benzamide
CID 126434887
(3-methoxypiperidin-1-yl)-[4-(2-methylsulfanylphenyl)phenyl]methanone
CID 119064304
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 14068808
3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 167888085
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone (CID 118779278) is [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone is COC[C@@H]1CCCN1C(=O)c1cccc(-c2ccccc2SC)c1.
What is the InChIKey of [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone?
The InChIKey is QTWJFTJCRLQLGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-23-14-17-9-6-12-21(17)20(22)16-8-5-7-15(13-16)18-10-3-4-11-19(18)24-2/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone?
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone has a molecular weight of 341.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone is sourced from PubChem (CID 118779278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).