[(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol

C21H27N3O4 — CID 153357476

IUPAC[(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol
SMILESN[C@H](CN1CCCC1)[C@H](OC(O)c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H27N3O4/c22-17(14-24-8-1-2-9-24)20(28-21(25)16-4-3-7-23-13-16)15-5-6-18-19(12-15)27-11-10-26-18/h3-7,12-13,17,20-21,25H,1-2,8-11,14,22H2/t17-,20-,21?/m1/s1
InChIKeyWNCOLSDYKZGCFH-WUQHVDQBSA-N
MW385.46 g/mol
LogP2.02
Rot. Bonds7

About [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol

[(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol (PubChem CID 153357476) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol
PubChem CID153357476
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol
SMILESN[C@H](CN1CCCC1)[C@H](OC(O)c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H27N3O4/c22-17(14-24-8-1-2-9-24)20(28-21(25)16-4-3-7-23-13-16)15-5-6-18-19(12-15)27-11-10-26-18/h3-7,12-13,17,20-21,25H,1-2,8-11,14,22H2/t17-,20-,21?/m1/s1
InChIKeyWNCOLSDYKZGCFH-WUQHVDQBSA-N
XLogP2.02
TPSA90.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one
CID 153357504
(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
(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
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol
CID 118916424
methyl 3-piperidin-1-yl-2-pyridin-3-ylpropanoate
CID 117241306
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
CID 58336126
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol
CID 59530759
N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 174085323
2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol?
The IUPAC name of [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol (CID 153357476) is [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol.
What is the SMILES notation for [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol?
The canonical SMILES for [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol is N[C@H](CN1CCCC1)[C@H](OC(O)c1cccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol?
The InChIKey is WNCOLSDYKZGCFH-WUQHVDQBSA-N. The full InChI is InChI=1S/C21H27N3O4/c22-17(14-24-8-1-2-9-24)20(28-21(25)16-4-3-7-23-13-16)15-5-6-18-19(12-15)27-11-10-26-18/h3-7,12-13,17,20-21,25H,1-2,8-11,14,22H2/t17-,20-,21?/m1/s1.
What are the key properties of [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol?
[(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol has a molecular weight of 385.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol is sourced from PubChem (CID 153357476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).