(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol

C18H23N3O4 — CID 100843607

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
SMILESO[C@H](CN1CCO[C@@H](Cn2cccn2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N3O4/c22-16(14-2-3-17-18(10-14)25-9-8-24-17)13-20-6-7-23-15(11-20)12-21-5-1-4-19-21/h1-5,10,15-16,22H,6-9,11-13H2/t15-,16-/m1/s1
InChIKeyNTLLCMLVWJTVQV-HZPDHXFCSA-N
MW345.40 g/mol
LogP1.09
Rot. Bonds5

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol (PubChem CID 100843607) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
PubChem CID100843607
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
SMILESO[C@H](CN1CCO[C@@H](Cn2cccn2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N3O4/c22-16(14-2-3-17-18(10-14)25-9-8-24-17)13-20-6-7-23-15(11-20)12-21-5-1-4-19-21/h1-5,10,15-16,22H,6-9,11-13H2/t15-,16-/m1/s1
InChIKeyNTLLCMLVWJTVQV-HZPDHXFCSA-N
XLogP1.09
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-(3,4-dimethylphenyl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 100841952
(1S)-1-phenyl-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 100841885
(1R)-1-(2-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 95288616
(2S)-1-(4-methylpiperidin-1-yl)-3-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100842326
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
(2S)-1-(4-methoxyphenoxy)-3-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843595
(1S)-2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-phenylethanol
CID 100841984
(1S)-1-(4-fluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 95329376
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
(2S)-1-[(2S)-2-ethylmorpholin-4-yl]-3-pyrazol-1-ylpropan-2-ol
CID 94176327
(2R)-4-[(5-bromothiophen-3-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95289806
(2R)-2-phenyl-1-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100841955

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol (CID 100843607) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol is O[C@H](CN1CCO[C@@H](Cn2cccn2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol?
The InChIKey is NTLLCMLVWJTVQV-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-16(14-2-3-17-18(10-14)25-9-8-24-17)13-20-6-7-23-15(11-20)12-21-5-1-4-19-21/h1-5,10,15-16,22H,6-9,11-13H2/t15-,16-/m1/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol has a molecular weight of 345.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol is sourced from PubChem (CID 100843607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).