[(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate

C13H14FN3O4 — CID 59766692

IUPAC[(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](OC(C)=O)C2)cc1F
InChIInChI=1S/C13H14FN3O4/c1-7(18)15-12-11(14)6-17(13(20)16-12)9-3-4-10(5-9)21-8(2)19/h3-4,6,9-10H,5H2,1-2H3,(H,15,16,18,20)/t9-,10+/m0/s1
InChIKeyQQYGKVAHFHGPSS-VHSXEESVSA-N
MW295.27 g/mol
LogP0.77
Rot. Bonds3

About [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate

[(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate (PubChem CID 59766692) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate
PubChem CID59766692
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name[(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](OC(C)=O)C2)cc1F
InChIInChI=1S/C13H14FN3O4/c1-7(18)15-12-11(14)6-17(13(20)16-12)9-3-4-10(5-9)21-8(2)19/h3-4,6,9-10H,5H2,1-2H3,(H,15,16,18,20)/t9-,10+/m0/s1
InChIKeyQQYGKVAHFHGPSS-VHSXEESVSA-N
XLogP0.77
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate (CID 59766692) is [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate is CC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](OC(C)=O)C2)cc1F.
What is the InChIKey of [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate?
The InChIKey is QQYGKVAHFHGPSS-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-7(18)15-12-11(14)6-17(13(20)16-12)9-3-4-10(5-9)21-8(2)19/h3-4,6,9-10H,5H2,1-2H3,(H,15,16,18,20)/t9-,10+/m0/s1.
What are the key properties of [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate?
[(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate has a molecular weight of 295.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 59766692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).