4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid

C15H18FN3O8 — CID 91405638

IUPAC4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1C(n2cc(F)c(=O)[nH]c2=O)C(OC(C)=O)CC1(C)C(=O)O
InChIInChI=1S/C15H18FN3O8/c1-4-26-14(25)19-11(18-6-8(16)10(21)17-13(18)24)9(27-7(2)20)5-15(19,3)12(22)23/h6,9,11H,4-5H2,1-3H3,(H,22,23)(H,17,21,24)
InChIKeyHCFVEVANRNTLQS-UHFFFAOYSA-N
MW387.32 g/mol
LogP-0.19
Rot. Bonds4

About 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid

4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 91405638) has the molecular formula C15H18FN3O8 and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID91405638
Molecular FormulaC15H18FN3O8
Molecular Weight387.32 g/mol
Exact Mass387.11
IUPAC Name4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1C(n2cc(F)c(=O)[nH]c2=O)C(OC(C)=O)CC1(C)C(=O)O
InChIInChI=1S/C15H18FN3O8/c1-4-26-14(25)19-11(18-6-8(16)10(21)17-13(18)24)9(27-7(2)20)5-15(19,3)12(22)23/h6,9,11H,4-5H2,1-3H3,(H,22,23)(H,17,21,24)
InChIKeyHCFVEVANRNTLQS-UHFFFAOYSA-N
XLogP-0.19
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R,5R)-4-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid
CID 69401032
(2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid
CID 69431568
(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl 1-tert-butylpyrrolidine-2-carboxylate
CID 121459561
1-(5-Fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1-tert-butylpyrrolidine-2-carboxylate
CID 121459567
1-(5-Fluoro-2,4-dioxopyrimidin-1-yl)propyl 1-tert-butylpyrrolidine-2-carboxylate
CID 121459568
1-(5-Fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1-methylpyrrolidine-2-carboxylate
CID 121461070
1-(5-Fluoro-2,4-dioxopyrimidin-1-yl)propyl 1-methylpyrrolidine-2-carboxylate
CID 121461092
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
CID 44186721
1-O-ethyl 2-O-methyl (2S,4R)-4-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylate
CID 44186724
ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate
CID 102072730
ethyl (3R,5S)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate
CID 102072734
1-(1,1-Dimethylethyl)2-methyl(2S,4R,5R)-4-(acetyloxy)-5-(5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-1,2-pyrrolidinedicarboxylate
CID 175677725

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid (CID 91405638) is 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid is CCOC(=O)N1C(n2cc(F)c(=O)[nH]c2=O)C(OC(C)=O)CC1(C)C(=O)O.
What is the InChIKey of 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HCFVEVANRNTLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O8/c1-4-26-14(25)19-11(18-6-8(16)10(21)17-13(18)24)9(27-7(2)20)5-15(19,3)12(22)23/h6,9,11H,4-5H2,1-3H3,(H,22,23)(H,17,21,24).
What are the key properties of 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 387.32 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1-ethoxycarbonyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91405638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).