methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate

C9H9NO5 — CID 102260066

IUPACmethyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate
SMILESCOC(=O)N1C(=O)O[C@H]2CC(=O)C=C[C@H]21
InChIInChI=1S/C9H9NO5/c1-14-8(12)10-6-3-2-5(11)4-7(6)15-9(10)13/h2-3,6-7H,4H2,1H3/t6-,7+/m1/s1
InChIKeyGYCQOGPUWVMUDW-RQJHMYQMSA-N
MW211.17 g/mol
LogP0.47
Rot. Bonds

About methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate

methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate (PubChem CID 102260066) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate
PubChem CID102260066
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate
SMILESCOC(=O)N1C(=O)O[C@H]2CC(=O)C=C[C@H]21
InChIInChI=1S/C9H9NO5/c1-14-8(12)10-6-3-2-5(11)4-7(6)15-9(10)13/h2-3,6-7H,4H2,1H3/t6-,7+/m1/s1
InChIKeyGYCQOGPUWVMUDW-RQJHMYQMSA-N
XLogP0.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate?
The IUPAC name of methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate (CID 102260066) is methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate is COC(=O)N1C(=O)O[C@H]2CC(=O)C=C[C@H]21.
What is the InChIKey of methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate?
The InChIKey is GYCQOGPUWVMUDW-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H9NO5/c1-14-8(12)10-6-3-2-5(11)4-7(6)15-9(10)13/h2-3,6-7H,4H2,1H3/t6-,7+/m1/s1.
What are the key properties of methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate?
methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate has a molecular weight of 211.17 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-2,6-dioxo-7,7a-dihydro-3aH-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 102260066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).