1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol

C21H24FNO4 — CID 51338380

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)CN1CCCC1c1ccc(F)cc1
InChIInChI=1S/C21H24FNO4/c22-17-6-4-16(5-7-17)19-2-1-9-23(19)11-18(24)13-25-12-15-3-8-20-21(10-15)27-14-26-20/h3-8,10,18-19,24H,1-2,9,11-14H2
InChIKeyOURUYNVCZISZQQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.27
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 51338380) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID51338380
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)CN1CCCC1c1ccc(F)cc1
InChIInChI=1S/C21H24FNO4/c22-17-6-4-16(5-7-17)19-2-1-9-23(19)11-18(24)13-25-12-15-3-8-20-21(10-15)27-14-26-20/h3-8,10,18-19,24H,1-2,9,11-14H2
InChIKeyOURUYNVCZISZQQ-UHFFFAOYSA-N
XLogP3.27
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 46515418
1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
CID 47035072
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 32523964
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 124816258
(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-(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
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51114930
(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 124725003
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 110883592

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol (CID 51338380) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol is OC(COCc1ccc2c(c1)OCO2)CN1CCCC1c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is OURUYNVCZISZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c22-17-6-4-16(5-7-17)19-2-1-9-23(19)11-18(24)13-25-12-15-3-8-20-21(10-15)27-14-26-20/h3-8,10,18-19,24H,1-2,9,11-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 373.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 51338380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).