1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone

C18H19N3O4 — CID 124891027

IUPAC1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1cc(C)nc(O[C@@H]2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C18H19N3O4/c1-11-7-12(2)20-18(19-11)25-14-5-6-21(9-14)17(22)13-3-4-15-16(8-13)24-10-23-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3/t14-/m1/s1
InChIKeyACCMPYGOAGEICK-CQSZACIVSA-N
MW341.37 g/mol
LogP2.12
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 124891027) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
PubChem CID124891027
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1cc(C)nc(O[C@@H]2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C18H19N3O4/c1-11-7-12(2)20-18(19-11)25-14-5-6-21(9-14)17(22)13-3-4-15-16(8-13)24-10-23-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3/t14-/m1/s1
InChIKeyACCMPYGOAGEICK-CQSZACIVSA-N
XLogP2.12
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 91627465
1,3-benzodioxol-5-yl-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 71799555
1,3-benzodioxol-5-yl-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639538
1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100756704
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 119100344
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100305
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122257809
3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626761
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 121017545
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 122257971
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129355047

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone (CID 124891027) is 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone is Cc1cc(C)nc(O[C@@H]2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is ACCMPYGOAGEICK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-7-12(2)20-18(19-11)25-14-5-6-21(9-14)17(22)13-3-4-15-16(8-13)24-10-23-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 341.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 124891027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).