methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate

C6H7FN2O5 — CID 12890664

IUPACmethyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@]1(F)C(=O)NC(=O)N[C@H]1O
InChIInChI=1S/C6H7FN2O5/c1-14-4(12)6(7)2(10)8-5(13)9-3(6)11/h2,10H,1H3,(H2,8,9,11,13)/t2-,6+/m0/s1
InChIKeyJUUPPQURHPYPOI-LBNWCAIBSA-N
MW206.13 g/mol
LogP-1.97
Rot. Bonds1

About methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate

methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 12890664) has the molecular formula C6H7FN2O5 and a molecular weight of 206.13 g/mol. Its IUPAC name is methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate
PubChem CID12890664
Molecular FormulaC6H7FN2O5
Molecular Weight206.13 g/mol
Exact Mass206.03
IUPAC Namemethyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@]1(F)C(=O)NC(=O)N[C@H]1O
InChIInChI=1S/C6H7FN2O5/c1-14-4(12)6(7)2(10)8-5(13)9-3(6)11/h2,10H,1H3,(H2,8,9,11,13)/t2-,6+/m0/s1
InChIKeyJUUPPQURHPYPOI-LBNWCAIBSA-N
XLogP-1.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.13
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 12890666
methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 12901362
ethyl 4-cyclohexylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 12901318
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
ethyl 5-fluoro-4-(hexylideneamino)oxy-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 173443435
methyl 3-fluoro-2-oxopiperidine-3-carboxylate
CID 132595547
(4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate
CID 159910061
5,5-difluoro-4-hydroxy-6-imino-1,3-diazinan-2-one
CID 153466566
(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 131190565
methyl 6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 77447523
methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 131059386
(6R)-5,5,6-trifluoro-1,3-diazinane-2,4-dione
CID 26974624

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate (CID 12890664) is methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate is COC(=O)[C@]1(F)C(=O)NC(=O)N[C@H]1O.
What is the InChIKey of methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is JUUPPQURHPYPOI-LBNWCAIBSA-N. The full InChI is InChI=1S/C6H7FN2O5/c1-14-4(12)6(7)2(10)8-5(13)9-3(6)11/h2,10H,1H3,(H2,8,9,11,13)/t2-,6+/m0/s1.
What are the key properties of methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate?
methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 206.13 g/mol, XLogP of -1.97, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 12890664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).