4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate

C23H34BrN3O7 — CID 159929851

About 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate

4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate (PubChem CID 159929851) has the molecular formula C23H34BrN3O7 and a molecular weight of 544.44 g/mol. Its IUPAC name is 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate
• PubChem CID: 159929851
• Molecular Formula: C23H34BrN3O7
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.16
• IUPAC Name: 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate
• SMILES: C1=C(N2CCOCC2)CCOC1.CC(=O)C(CBr)=NO.CCOC(=O)c1cc2c([nH]1)CCOC2
• InChI: InChI=1S/C10H13NO3.C9H15NO2.C4H6BrNO2/c1-2-14-10(12)9-5-7-6-13-4-3-8(7)11-9;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-3(7)4(2-5)6-8/h5,11H,2-4,6H2,1H3;1H,2-8H2;8H,2H2,1H3
• InChIKey: NZMPACIHARMLMD-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 122.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate?

The IUPAC name of 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate (CID 159929851) is 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate.

What is the SMILES notation for 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate?

The canonical SMILES for 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate is C1=C(N2CCOCC2)CCOC1.CC(=O)C(CBr)=NO.CCOC(=O)c1cc2c([nH]1)CCOC2.

What is the InChIKey of 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate?

The InChIKey is NZMPACIHARMLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C9H15NO2.C4H6BrNO2/c1-2-14-10(12)9-5-7-6-13-4-3-8(7)11-9;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-3(7)4(2-5)6-8/h5,11H,2-4,6H2,1H3;1H,2-8H2;8H,2H2,1H3.

What are the key properties of 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate?

4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate has a molecular weight of 544.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 159929851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).