[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C16H15NO3S — CID 100718843

IUPAC[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H15NO3S/c18-16(13-4-6-21-9-13)17-5-3-12(8-17)11-1-2-14-15(7-11)20-10-19-14/h1-2,4,6-7,9,12H,3,5,8,10H2/t12-/m0/s1
InChIKeyVHWMPLPXCYARRM-LBPRGKRZSA-N
MW301.37 g/mol
LogP3.11
Rot. Bonds2

About [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 100718843) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID100718843
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H15NO3S/c18-16(13-4-6-21-9-13)17-5-3-12(8-17)11-1-2-14-15(7-11)20-10-19-14/h1-2,4,6-7,9,12H,3,5,8,10H2/t12-/m0/s1
InChIKeyVHWMPLPXCYARRM-LBPRGKRZSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110618204
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
CID 133123326
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 51635588
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 100719123
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 175652473
[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 100719254
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 110618207
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
CID 90522377
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
CID 100719629

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 100718843) is [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CC[C@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is VHWMPLPXCYARRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16(13-4-6-21-9-13)17-5-3-12(8-17)11-1-2-14-15(7-11)20-10-19-14/h1-2,4,6-7,9,12H,3,5,8,10H2/t12-/m0/s1.
What are the key properties of [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 301.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 100718843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).