3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

C21H24N2O4S — CID 135111719

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc2c(c1)OCCO2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C21H24N2O4S/c24-18-14-23(13-15(18)11-16-3-1-2-7-22-16)21(25)6-10-28-17-4-5-19-20(12-17)27-9-8-26-19/h1-5,7,12,15,18,24H,6,8-11,13-14H2/t15-,18-/m1/s1
InChIKeyNMPOWOWYEDVGIR-CRAIPNDOSA-N
MW400.50 g/mol
LogP2.40
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 135111719) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID135111719
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc2c(c1)OCCO2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C21H24N2O4S/c24-18-14-23(13-15(18)11-16-3-1-2-7-22-16)21(25)6-10-28-17-4-5-19-20(12-17)27-9-8-26-19/h1-5,7,12,15,18,24H,6,8-11,13-14H2/t15-,18-/m1/s1
InChIKeyNMPOWOWYEDVGIR-CRAIPNDOSA-N
XLogP2.40
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155503769
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one
CID 120747756
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134703010
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 90648512
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709766
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135103697
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 135111719) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCSc1ccc2c(c1)OCCO2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NMPOWOWYEDVGIR-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-18-14-23(13-15(18)11-16-3-1-2-7-22-16)21(25)6-10-28-17-4-5-19-20(12-17)27-9-8-26-19/h1-5,7,12,15,18,24H,6,8-11,13-14H2/t15-,18-/m1/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 400.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 135111719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).