[5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid

C12H12FN3O5 — CID 91556166

IUPAC[5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid
SMILESCC1OC(n2cc(F)c(NC(=O)O)nc2=O)C2(CC2)C1=O
InChIInChI=1S/C12H12FN3O5/c1-5-7(17)12(2-3-12)9(21-5)16-4-6(13)8(14-10(16)18)15-11(19)20/h4-5,9H,2-3H2,1H3,(H,19,20)(H,14,15,18)
InChIKeyCTMBUXGPGSMMHZ-UHFFFAOYSA-N
MW297.24 g/mol
LogP0.74
Rot. Bonds2

About [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid

[5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid (PubChem CID 91556166) has the molecular formula C12H12FN3O5 and a molecular weight of 297.24 g/mol. Its IUPAC name is [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid
PubChem CID91556166
Molecular FormulaC12H12FN3O5
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name[5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid
SMILESCC1OC(n2cc(F)c(NC(=O)O)nc2=O)C2(CC2)C1=O
InChIInChI=1S/C12H12FN3O5/c1-5-7(17)12(2-3-12)9(21-5)16-4-6(13)8(14-10(16)18)15-11(19)20/h4-5,9H,2-3H2,1H3,(H,19,20)(H,14,15,18)
InChIKeyCTMBUXGPGSMMHZ-UHFFFAOYSA-N
XLogP0.74
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)oxolane-2-carboxylate
CID 11001492
N-[5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 153399309
4-ethyl-N-[5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10193746
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(ethoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160199
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160203
[(1S,4R)-4-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl] acetate
CID 59766692
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 71315870
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
CID 129318805

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid?
The IUPAC name of [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid (CID 91556166) is [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid?
The canonical SMILES for [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid is CC1OC(n2cc(F)c(NC(=O)O)nc2=O)C2(CC2)C1=O.
What is the InChIKey of [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid?
The InChIKey is CTMBUXGPGSMMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5/c1-5-7(17)12(2-3-12)9(21-5)16-4-6(13)8(14-10(16)18)15-11(19)20/h4-5,9H,2-3H2,1H3,(H,19,20)(H,14,15,18).
What are the key properties of [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid?
[5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid has a molecular weight of 297.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1-(6-methyl-7-oxo-5-oxaspiro[2.4]heptan-4-yl)-2-oxopyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 91556166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).