methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate

C10H13NO4 — CID 123671443

IUPACmethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate
SMILESCOC(=O)C1COC2C(=O)CCCC2=N1
InChIInChI=1S/C10H13NO4/c1-14-10(13)7-5-15-9-6(11-7)3-2-4-8(9)12/h7,9H,2-5H2,1H3
InChIKeyARGMNADJMPMFDO-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.12
Rot. Bonds1

About methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate

methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate (PubChem CID 123671443) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate
PubChem CID123671443
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate
SMILESCOC(=O)C1COC2C(=O)CCCC2=N1
InChIInChI=1S/C10H13NO4/c1-14-10(13)7-5-15-9-6(11-7)3-2-4-8(9)12/h7,9H,2-5H2,1H3
InChIKeyARGMNADJMPMFDO-UHFFFAOYSA-N
XLogP0.12
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate with MolForge

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Related Compounds

methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate
CID 123663747
methyl 3-oxooxane-2-carboxylate
CID 67507121
methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 167525562
methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 131845401
methyl 6-methyl-4-oxooxane-3-carboxylate
CID 82598471
dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate
CID 10491969
methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 105442031
methyl 2-piperidin-3-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 105465885
methyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 22184737
methyl 2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 15371731
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate
CID 10613314

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate?
The IUPAC name of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate (CID 123671443) is methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate.
What is the SMILES notation for methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate?
The canonical SMILES for methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate is COC(=O)C1COC2C(=O)CCCC2=N1.
What is the InChIKey of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate?
The InChIKey is ARGMNADJMPMFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-10(13)7-5-15-9-6(11-7)3-2-4-8(9)12/h7,9H,2-5H2,1H3.
What are the key properties of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate?
methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzoxazine-3-carboxylate is sourced from PubChem (CID 123671443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).