1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C15H22FN3O2 — CID 124892609

IUPAC1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)C(C)(C)C)C2)c1F
InChIInChI=1S/C15H22FN3O2/c1-5-11-12(16)13(18-9-17-11)21-10-6-7-19(8-10)14(20)15(2,3)4/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyUCVTXUWUGSMGRF-JTQLQIEISA-N
MW295.36 g/mol
LogP2.20
Rot. Bonds3

About 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 124892609) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID124892609
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)C(C)(C)C)C2)c1F
InChIInChI=1S/C15H22FN3O2/c1-5-11-12(16)13(18-9-17-11)21-10-6-7-19(8-10)14(20)15(2,3)4/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyUCVTXUWUGSMGRF-JTQLQIEISA-N
XLogP2.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 124892609) is 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CCc1ncnc(O[C@H]2CCN(C(=O)C(C)(C)C)C2)c1F.
What is the InChIKey of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UCVTXUWUGSMGRF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-5-11-12(16)13(18-9-17-11)21-10-6-7-19(8-10)14(20)15(2,3)4/h9-10H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 295.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 124892609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).