1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone

C17H17N3O5 — CID 100756704

IUPAC1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
SMILESCOc1nccnc1O[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H17N3O5/c1-22-15-16(19-6-5-18-15)25-12-4-7-20(9-12)17(21)11-2-3-13-14(8-11)24-10-23-13/h2-3,5-6,8,12H,4,7,9-10H2,1H3/t12-/m0/s1
InChIKeyOWFVZFLZAYIQLU-LBPRGKRZSA-N
MW343.34 g/mol
LogP1.51
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 100756704) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
PubChem CID100756704
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
SMILESCOc1nccnc1O[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H17N3O5/c1-22-15-16(19-6-5-18-15)25-12-4-7-20(9-12)17(21)11-2-3-13-14(8-11)24-10-23-13/h2-3,5-6,8,12H,4,7,9-10H2,1H3/t12-/m0/s1
InChIKeyOWFVZFLZAYIQLU-LBPRGKRZSA-N
XLogP1.51
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626761
1,3-benzodioxol-5-yl-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 91627465
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637026
methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627978
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 124891027
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
CID 100654984
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 90636925
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90636828
(4-butoxyphenyl)-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90636901
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465
1,3-benzodioxol-5-yl-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639538

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone (CID 100756704) is 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone is COc1nccnc1O[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is OWFVZFLZAYIQLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-22-15-16(19-6-5-18-15)25-12-4-7-20(9-12)17(21)11-2-3-13-14(8-11)24-10-23-13/h2-3,5-6,8,12H,4,7,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 343.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100756704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).