3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one

C12H14F3N3O3 — CID 100757249

IUPAC3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
SMILESCOc1nccnc1O[C@H]1CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3/c1-20-10-11(17-4-3-16-10)21-8-2-5-18(7-8)9(19)6-12(13,14)15/h3-4,8H,2,5-7H2,1H3/t8-/m0/s1
InChIKeyXMGMZBXMUNTAGL-QMMMGPOBSA-N
MW305.26 g/mol
LogP1.42
Rot. Bonds4

About 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one (PubChem CID 100757249) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
PubChem CID100757249
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
SMILESCOc1nccnc1O[C@H]1CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3/c1-20-10-11(17-4-3-16-10)21-8-2-5-18(7-8)9(19)6-12(13,14)15/h3-4,8H,2,5-7H2,1H3/t8-/m0/s1
InChIKeyXMGMZBXMUNTAGL-QMMMGPOBSA-N
XLogP1.42
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
N-[2-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 100757200
3,3,3-trifluoro-1-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]propan-1-one
CID 129417057
1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 100756830
1-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90636962
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 100756385
4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]cyclohexan-1-one
CID 90637078
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 91626934
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 100611568
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 100756540
methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
1-[3-[3-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-2-methoxyethanone
CID 91914172

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one (CID 100757249) is 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one is COc1nccnc1O[C@H]1CCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is XMGMZBXMUNTAGL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-20-10-11(17-4-3-16-10)21-8-2-5-18(7-8)9(19)6-12(13,14)15/h3-4,8H,2,5-7H2,1H3/t8-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 305.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100757249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).