[(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate

C18H19FN2O4 — CID 3011511

IUPAC[(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1ccc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H19FN2O4/c1-13(22)25-11-15-9-18(15,19)12-20-8-7-16(23)21(17(20)24)10-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/t15-,18+/m0/s1
InChIKeyRIVQPLSNNJZBKI-MAUKXSAKSA-N
MW346.36 g/mol
LogP1.35
Rot. Bonds6

About [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate

[(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate (PubChem CID 3011511) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate
PubChem CID3011511
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name[(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]1(F)Cn1ccc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H19FN2O4/c1-13(22)25-11-15-9-18(15,19)12-20-8-7-16(23)21(17(20)24)10-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/t15-,18+/m0/s1
InChIKeyRIVQPLSNNJZBKI-MAUKXSAKSA-N
XLogP1.35
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The IUPAC name of [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate (CID 3011511) is [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate.
What is the SMILES notation for [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The canonical SMILES for [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate is CC(=O)OC[C@@H]1C[C@@]1(F)Cn1ccc(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
The InChIKey is RIVQPLSNNJZBKI-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-13(22)25-11-15-9-18(15,19)12-20-8-7-16(23)21(17(20)24)10-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/t15-,18+/m0/s1.
What are the key properties of [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate?
[(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate has a molecular weight of 346.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate is sourced from PubChem (CID 3011511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).