dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H17NO6 — CID 168635496

IUPACdimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CC(=O)C3)COC1
InChIInChI=1S/C17H17NO6/c1-22-16(20)14-8-24-9-18(15(14)17(21)23-2)12-4-3-10-6-13(19)7-11(10)5-12/h3-5H,6-9H2,1-2H3
InChIKeyRHUUXWKNVMHSLB-UHFFFAOYSA-N
MW331.32 g/mol
LogP0.75
Rot. Bonds3

About dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635496) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635496
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namedimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CC(=O)C3)COC1
InChIInChI=1S/C17H17NO6/c1-22-16(20)14-8-24-9-18(15(14)17(21)23-2)12-4-3-10-6-13(19)7-11(10)5-12/h3-5H,6-9H2,1-2H3
InChIKeyRHUUXWKNVMHSLB-UHFFFAOYSA-N
XLogP0.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635496) is dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CC(=O)C3)COC1.
What is the InChIKey of dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is RHUUXWKNVMHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-22-16(20)14-8-24-9-18(15(14)17(21)23-2)12-4-3-10-6-13(19)7-11(10)5-12/h3-5H,6-9H2,1-2H3.
What are the key properties of dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).