ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate

C13H20FN3O5 — CID 173443435

IUPACethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCCCCCC=NOC1NC(=O)NC(=O)C1(F)C(=O)OCC
InChIInChI=1S/C13H20FN3O5/c1-3-5-6-7-8-15-22-10-13(14,11(19)21-4-2)9(18)16-12(20)17-10/h8,10H,3-7H2,1-2H3,(H2,16,17,18,20)
InChIKeyXJCNQYWGFSCEJM-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.01
Rot. Bonds8

About ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate

ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 173443435) has the molecular formula C13H20FN3O5 and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate
PubChem CID173443435
Molecular FormulaC13H20FN3O5
Molecular Weight317.32 g/mol
Exact Mass317.14
IUPAC Nameethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCCCCCC=NOC1NC(=O)NC(=O)C1(F)C(=O)OCC
InChIInChI=1S/C13H20FN3O5/c1-3-5-6-7-8-15-22-10-13(14,11(19)21-4-2)9(18)16-12(20)17-10/h8,10H,3-7H2,1-2H3,(H2,16,17,18,20)
InChIKeyXJCNQYWGFSCEJM-UHFFFAOYSA-N
XLogP1.01
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 12901318
methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 12901362
(hexylideneamino) carbamate
CID 175176534
hexylidenecarbamothioic S-acid
CID 91574516
(nonylideneamino) acetate
CID 90921224
5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 12890666
ethyl N-butyl-N-[(E)-ethylideneamino]carbamate
CID 130340573
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102498027
ethyl (4R)-4-heptyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92905967
ethyl (4R)-6-methyl-2-oxo-4-undecyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98131682

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate (CID 173443435) is ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate is CCCCCC=NOC1NC(=O)NC(=O)C1(F)C(=O)OCC.
What is the InChIKey of ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is XJCNQYWGFSCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O5/c1-3-5-6-7-8-15-22-10-13(14,11(19)21-4-2)9(18)16-12(20)17-10/h8,10H,3-7H2,1-2H3,(H2,16,17,18,20).
What are the key properties of ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 173443435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).