(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate

C19H19NO5 — CID 3355111

IUPAC(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)C4CCCO4)cc1c32
InChIInChI=1S/C19H19NO5/c1-10-9-19(2,3)20-15-12(10)7-11(8-13(15)16(21)17(20)22)25-18(23)14-5-4-6-24-14/h7-9,14H,4-6H2,1-3H3
InChIKeyBYEURHAWNCVIFG-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.50
Rot. Bonds2

About (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate

(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate (PubChem CID 3355111) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate.

Molecular Properties

Compound Name(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate
PubChem CID3355111
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)C4CCCO4)cc1c32
InChIInChI=1S/C19H19NO5/c1-10-9-19(2,3)20-15-12(10)7-11(8-13(15)16(21)17(20)22)25-18(23)14-5-4-6-24-14/h7-9,14H,4-6H2,1-3H3
InChIKeyBYEURHAWNCVIFG-UHFFFAOYSA-N
XLogP2.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate?
The IUPAC name of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate (CID 3355111) is (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate.
What is the SMILES notation for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate?
The canonical SMILES for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate is CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)C4CCCO4)cc1c32.
What is the InChIKey of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate?
The InChIKey is BYEURHAWNCVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-10-9-19(2,3)20-15-12(10)7-11(8-13(15)16(21)17(20)22)25-18(23)14-5-4-6-24-14/h7-9,14H,4-6H2,1-3H3.
What are the key properties of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate?
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) oxolane-2-carboxylate is sourced from PubChem (CID 3355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).