(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

C23H30N2O4 — CID 164791358

IUPAC(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESOC[C@H](N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C23H30N2O4/c26-16-20(17-6-2-1-3-7-17)24-19(15-25-10-4-5-11-25)23(27)18-8-9-21-22(14-18)29-13-12-28-21/h1-3,6-9,14,19-20,23-24,26-27H,4-5,10-13,15-16H2/t19-,20+,23-/m1/s1
InChIKeyKCOJIVDUPSTVRN-ZRCGQRJVSA-N
MW398.50 g/mol
LogP2.28
Rot. Bonds8

About (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 164791358) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID164791358
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESOC[C@H](N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C23H30N2O4/c26-16-20(17-6-2-1-3-7-17)24-19(15-25-10-4-5-11-25)23(27)18-8-9-21-22(14-18)29-13-12-28-21/h1-3,6-9,14,19-20,23-24,26-27H,4-5,10-13,15-16H2/t19-,20+,23-/m1/s1
InChIKeyKCOJIVDUPSTVRN-ZRCGQRJVSA-N
XLogP2.28
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol with MolForge

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Related Compounds

2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20759225
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 91079388
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
CID 25262258
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
CID 67302811
(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 71549354
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
(2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70826390
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 59530965
1-cyclohexyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058346

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (CID 164791358) is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is OC[C@H](N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is KCOJIVDUPSTVRN-ZRCGQRJVSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-16-20(17-6-2-1-3-7-17)24-19(15-25-10-4-5-11-25)23(27)18-8-9-21-22(14-18)29-13-12-28-21/h1-3,6-9,14,19-20,23-24,26-27H,4-5,10-13,15-16H2/t19-,20+,23-/m1/s1.
What are the key properties of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 398.50 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 164791358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).