(2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid

C15H18FN3O8 — CID 69431568

IUPAC(2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid
SMILESCCC1[C@@H](OC(C)=O)[C@H](n2cc(F)c(=O)[nH]c2=O)N(C(=O)O)[C@]1(C)C(=O)O
InChIInChI=1S/C15H18FN3O8/c1-4-7-9(27-6(2)20)11(18-5-8(16)10(21)17-13(18)24)19(14(25)26)15(7,3)12(22)23/h5,7,9,11H,4H2,1-3H3,(H,22,23)(H,25,26)(H,17,21,24)/t7?,9-,11-,15+/m1/s1
InChIKeyDKVMNIDUJFALIL-NUBCNGJMSA-N
MW387.32 g/mol
LogP-0.03
Rot. Bonds4

About (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid

(2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 69431568) has the molecular formula C15H18FN3O8 and a molecular weight of 387.32 g/mol. Its IUPAC name is (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid
PubChem CID69431568
Molecular FormulaC15H18FN3O8
Molecular Weight387.32 g/mol
Exact Mass387.11
IUPAC Name(2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid
SMILESCCC1[C@@H](OC(C)=O)[C@H](n2cc(F)c(=O)[nH]c2=O)N(C(=O)O)[C@]1(C)C(=O)O
InChIInChI=1S/C15H18FN3O8/c1-4-7-9(27-6(2)20)11(18-5-8(16)10(21)17-13(18)24)19(14(25)26)15(7,3)12(22)23/h5,7,9,11H,4H2,1-3H3,(H,22,23)(H,25,26)(H,17,21,24)/t7?,9-,11-,15+/m1/s1
InChIKeyDKVMNIDUJFALIL-NUBCNGJMSA-N
XLogP-0.03
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid (CID 69431568) is (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid is CCC1[C@@H](OC(C)=O)[C@H](n2cc(F)c(=O)[nH]c2=O)N(C(=O)O)[C@]1(C)C(=O)O.
What is the InChIKey of (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is DKVMNIDUJFALIL-NUBCNGJMSA-N. The full InChI is InChI=1S/C15H18FN3O8/c1-4-7-9(27-6(2)20)11(18-5-8(16)10(21)17-13(18)24)19(14(25)26)15(7,3)12(22)23/h5,7,9,11H,4H2,1-3H3,(H,22,23)(H,25,26)(H,17,21,24)/t7?,9-,11-,15+/m1/s1.
What are the key properties of (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid?
(2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 387.32 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-acetyloxy-3-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 69431568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).