1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol

C19H23NO4S — CID 47035072

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)CN1CCCC1c1ccsc1
InChIInChI=1S/C19H23NO4S/c21-16(9-20-6-1-2-17(20)15-5-7-25-12-15)11-22-10-14-3-4-18-19(8-14)24-13-23-18/h3-5,7-8,12,16-17,21H,1-2,6,9-11,13H2
InChIKeyQQMHNNHSUALRQR-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.19
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol (PubChem CID 47035072) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
PubChem CID47035072
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)CN1CCCC1c1ccsc1
InChIInChI=1S/C19H23NO4S/c21-16(9-20-6-1-2-17(20)15-5-7-25-12-15)11-22-10-14-3-4-18-19(8-14)24-13-23-18/h3-5,7-8,12,16-17,21H,1-2,6,9-11,13H2
InChIKeyQQMHNNHSUALRQR-UHFFFAOYSA-N
XLogP3.19
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 51338380
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 32523964
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 46515418
(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-2-ol
CID 95292419
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 124816258
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol (CID 47035072) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol is OC(COCc1ccc2c(c1)OCO2)CN1CCCC1c1ccsc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
The InChIKey is QQMHNNHSUALRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c21-16(9-20-6-1-2-17(20)15-5-7-25-12-15)11-22-10-14-3-4-18-19(8-14)24-13-23-18/h3-5,7-8,12,16-17,21H,1-2,6,9-11,13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol has a molecular weight of 361.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol is sourced from PubChem (CID 47035072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).