(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol

C19H23NO4S — CID 32523964

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](COCc1ccc2c(c1)OCO2)CN1CCC[C@@H]1c1cccs1
InChIInChI=1S/C19H23NO4S/c21-15(10-20-7-1-3-16(20)19-4-2-8-25-19)12-22-11-14-5-6-17-18(9-14)24-13-23-17/h2,4-6,8-9,15-16,21H,1,3,7,10-13H2/t15-,16+/m0/s1
InChIKeySEHQXYZIYPRVNA-JKSUJKDBSA-N
MW361.46 g/mol
LogP3.19
Rot. Bonds7

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

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol (PubChem CID 32523964) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
PubChem CID32523964
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](COCc1ccc2c(c1)OCO2)CN1CCC[C@@H]1c1cccs1
InChIInChI=1S/C19H23NO4S/c21-15(10-20-7-1-3-16(20)19-4-2-8-25-19)12-22-11-14-5-6-17-18(9-14)24-13-23-17/h2,4-6,8-9,15-16,21H,1,3,7,10-13H2/t15-,16+/m0/s1
InChIKeySEHQXYZIYPRVNA-JKSUJKDBSA-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-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
CID 47035072
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 51338380
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 46515418
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 100848509
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842036
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 47053396
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 7042818
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 124816258

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol (CID 32523964) is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol is O[C@H](COCc1ccc2c(c1)OCO2)CN1CCC[C@@H]1c1cccs1.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
The InChIKey is SEHQXYZIYPRVNA-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23NO4S/c21-15(10-20-7-1-3-16(20)19-4-2-8-25-19)12-22-11-14-5-6-17-18(9-14)24-13-23-17/h2,4-6,8-9,15-16,21H,1,3,7,10-13H2/t15-,16+/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-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 (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 32523964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).