(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C24H29NO4 — CID 124839223

IUPAC(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29NO4/c1-2-6-18-7-3-4-9-22(18)29-17-20(26)16-25-12-5-8-21(25)19-10-11-23-24(15-19)28-14-13-27-23/h2-4,7,9-11,15,20-21,26H,1,5-6,8,12-14,16-17H2/t20-,21-/m0/s1
InChIKeyHEQKAKOOQUIYHP-SFTDATJTSA-N
MW395.50 g/mol
LogP3.76
Rot. Bonds8

About (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 124839223) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID124839223
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29NO4/c1-2-6-18-7-3-4-9-22(18)29-17-20(26)16-25-12-5-8-21(25)19-10-11-23-24(15-19)28-14-13-27-23/h2-4,7,9-11,15,20-21,26H,1,5-6,8,12-14,16-17H2/t20-,21-/m0/s1
InChIKeyHEQKAKOOQUIYHP-SFTDATJTSA-N
XLogP3.76
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 124839222
1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol
CID 112803222
(2S)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95570869
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 124816258
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 51086639
1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51725440
1-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138959357
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 124733137
ethyl 3-[(2R)-3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 32525166
cyclopentyl-[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]azanium
CID 2142734
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 51338380

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 124839223) is (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is HEQKAKOOQUIYHP-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29NO4/c1-2-6-18-7-3-4-9-22(18)29-17-20(26)16-25-12-5-8-21(25)19-10-11-23-24(15-19)28-14-13-27-23/h2-4,7,9-11,15,20-21,26H,1,5-6,8,12-14,16-17H2/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 395.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 124839223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).