1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate

C21H28BrNO6 — CID 170533440

IUPAC1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate
SMILESCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H28BrNO6/c1-20(2,11-21(3,22)19(27)28-4)18(26)29-9-5-8-23-16(24)14-12-6-7-13(10-12)15(14)17(23)25/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13+,14+,15-,21?
InChIKeyRSIORXMOZLGCRF-VHEZFCPYSA-N
MW470.36 g/mol
LogP2.47
Rot. Bonds8

About 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate

1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate (PubChem CID 170533440) has the molecular formula C21H28BrNO6 and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate
PubChem CID170533440
Molecular FormulaC21H28BrNO6
Molecular Weight470.36 g/mol
Exact Mass469.11
IUPAC Name1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate
SMILESCOC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H28BrNO6/c1-20(2,11-21(3,22)19(27)28-4)18(26)29-9-5-8-23-16(24)14-12-6-7-13(10-12)15(14)17(23)25/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13+,14+,15-,21?
InChIKeyRSIORXMOZLGCRF-VHEZFCPYSA-N
XLogP2.47
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate (CID 170533440) is 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate is COC(=O)C(C)(Br)CC(C)(C)C(=O)OCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
The InChIKey is RSIORXMOZLGCRF-VHEZFCPYSA-N. The full InChI is InChI=1S/C21H28BrNO6/c1-20(2,11-21(3,22)19(27)28-4)18(26)29-9-5-8-23-16(24)14-12-6-7-13(10-12)15(14)17(23)25/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13+,14+,15-,21?.
What are the key properties of 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate has a molecular weight of 470.36 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 170533440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).