(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine

C17H25NO2S — CID 100751209

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine
SMILESCC(C)(C)SCCN1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO2S/c1-17(2,3)21-10-9-18-8-4-5-14(18)13-6-7-15-16(11-13)20-12-19-15/h6-7,11,14H,4-5,8-10,12H2,1-3H3/t14-/m0/s1
InChIKeyHFURRXUZBPWUKJ-AWEZNQCLSA-N
MW307.46 g/mol
LogP4.08
Rot. Bonds4

About (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine

(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine (PubChem CID 100751209) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine
PubChem CID100751209
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine
SMILESCC(C)(C)SCCN1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO2S/c1-17(2,3)21-10-9-18-8-4-5-14(18)13-6-7-15-16(11-13)20-12-19-15/h6-7,11,14H,4-5,8-10,12H2,1-3H3/t14-/m0/s1
InChIKeyHFURRXUZBPWUKJ-AWEZNQCLSA-N
XLogP4.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95300893
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394263
3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981524
2-(1,3-benzodioxol-5-yl)-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 120899896
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butanenitrile
CID 94468427
2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
CID 95146466
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 27070961
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]propane-2-sulfonamide
CID 90609074
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]cyclopropanesulfonamide
CID 90609072

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine (CID 100751209) is (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine is CC(C)(C)SCCN1CCC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine?
The InChIKey is HFURRXUZBPWUKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(2,3)21-10-9-18-8-4-5-14(18)13-6-7-15-16(11-13)20-12-19-15/h6-7,11,14H,4-5,8-10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine?
(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine has a molecular weight of 307.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 100751209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).