ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate

C12H16FN3O5 — CID 102072730

IUPACethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Cn2cc(F)c(=O)[nH]c2=O)ON1C
InChIInChI=1S/C12H16FN3O5/c1-3-20-11(18)9-4-7(21-15(9)2)5-16-6-8(13)10(17)14-12(16)19/h6-7,9H,3-5H2,1-2H3,(H,14,17,19)/t7-,9-/m1/s1
InChIKeyJTLCFXVBFWOPMW-VXNVDRBHSA-N
MW301.27 g/mol
LogP-0.76
Rot. Bonds4

About ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate

ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate (PubChem CID 102072730) has the molecular formula C12H16FN3O5 and a molecular weight of 301.27 g/mol. Its IUPAC name is ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate
PubChem CID102072730
Molecular FormulaC12H16FN3O5
Molecular Weight301.27 g/mol
Exact Mass301.11
IUPAC Nameethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Cn2cc(F)c(=O)[nH]c2=O)ON1C
InChIInChI=1S/C12H16FN3O5/c1-3-20-11(18)9-4-7(21-15(9)2)5-16-6-8(13)10(17)14-12(16)19/h6-7,9H,3-5H2,1-2H3,(H,14,17,19)/t7-,9-/m1/s1
InChIKeyJTLCFXVBFWOPMW-VXNVDRBHSA-N
XLogP-0.76
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate (CID 102072730) is ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate is CCOC(=O)[C@H]1C[C@H](Cn2cc(F)c(=O)[nH]c2=O)ON1C.
What is the InChIKey of ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is JTLCFXVBFWOPMW-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H16FN3O5/c1-3-20-11(18)9-4-7(21-15(9)2)5-16-6-8(13)10(17)14-12(16)19/h6-7,9H,3-5H2,1-2H3,(H,14,17,19)/t7-,9-/m1/s1.
What are the key properties of ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate?
ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 301.27 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-2-methyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 102072730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).