methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate

C9H12N2O4 — CID 54330222

IUPACmethyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate
SMILESCOC(=O)N1CCc2o[nH]c(=O)c2CC1
InChIInChI=1S/C9H12N2O4/c1-14-9(13)11-4-2-6-7(3-5-11)15-10-8(6)12/h2-5H2,1H3,(H,10,12)
InChIKeySXUVJRUYURNBOG-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.13
Rot. Bonds

About methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate

methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate (PubChem CID 54330222) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate
PubChem CID54330222
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate
SMILESCOC(=O)N1CCc2o[nH]c(=O)c2CC1
InChIInChI=1S/C9H12N2O4/c1-14-9(13)11-4-2-6-7(3-5-11)15-10-8(6)12/h2-5H2,1H3,(H,10,12)
InChIKeySXUVJRUYURNBOG-UHFFFAOYSA-N
XLogP0.13
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate (CID 54330222) is methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate is COC(=O)N1CCc2o[nH]c(=O)c2CC1.
What is the InChIKey of methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is SXUVJRUYURNBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-14-9(13)11-4-2-6-7(3-5-11)15-10-8(6)12/h2-5H2,1H3,(H,10,12).
What are the key properties of methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate?
methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 54330222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).