[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone

C17H20N4O4 — CID 166284139

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone
SMILESCCO[C@@H]1CCN(C(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)C1
InChIInChI=1S/C17H20N4O4/c1-2-23-13-5-6-20(10-13)17(22)14-11-21(19-18-14)12-3-4-15-16(9-12)25-8-7-24-15/h3-4,9,11,13H,2,5-8,10H2,1H3/t13-/m1/s1
InChIKeyKEYGQDBQLMFCBW-CYBMUJFWSA-N
MW344.37 g/mol
LogP1.29
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone (PubChem CID 166284139) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone
PubChem CID166284139
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone
SMILESCCO[C@@H]1CCN(C(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)C1
InChIInChI=1S/C17H20N4O4/c1-2-23-13-5-6-20(10-13)17(22)14-11-21(19-18-14)12-3-4-15-16(9-12)25-8-7-24-15/h3-4,9,11,13H,2,5-8,10H2,1H3/t13-/m1/s1
InChIKeyKEYGQDBQLMFCBW-CYBMUJFWSA-N
XLogP1.29
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
[(3R)-3-phenoxypyrrolidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95627869
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148720
1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
CID 139709494
2-[4-(3-ethoxypiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66290626
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119662115
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]butan-1-amine
CID 106226655

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone (CID 166284139) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone is CCO[C@@H]1CCN(C(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)C1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone?
The InChIKey is KEYGQDBQLMFCBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-23-13-5-6-20(10-13)17(22)14-11-21(19-18-14)12-3-4-15-16(9-12)25-8-7-24-15/h3-4,9,11,13H,2,5-8,10H2,1H3/t13-/m1/s1.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone has a molecular weight of 344.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 166284139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).