2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

C23H31Br2NO9 — CID 129150428

IUPAC2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
SMILESC[C@@H]1C(=O)N(CCOC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)C2C=CC1O2
InChIInChI=1S/C23H31Br2NO9/c1-13-14-7-8-15(35-14)17(28)26(16(13)27)9-10-32-20(31)23(6,11-33-18(29)21(2,3)24)12-34-19(30)22(4,5)25/h7-8,13-15H,9-12H2,1-6H3/t13-,14?,15?/m0/s1
InChIKeyJRRDJWWSBWTOGV-NFOMZHRRSA-N
MW625.31 g/mol
LogP2.30
Rot. Bonds10

About 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (PubChem CID 129150428) has the molecular formula C23H31Br2NO9 and a molecular weight of 625.31 g/mol. Its IUPAC name is 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
PubChem CID129150428
Molecular FormulaC23H31Br2NO9
Molecular Weight625.31 g/mol
Exact Mass623.04
IUPAC Name2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
SMILESC[C@@H]1C(=O)N(CCOC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)C2C=CC1O2
InChIInChI=1S/C23H31Br2NO9/c1-13-14-7-8-15(35-14)17(28)26(16(13)27)9-10-32-20(31)23(6,11-33-18(29)21(2,3)24)12-34-19(30)22(4,5)25/h7-8,13-15H,9-12H2,1-6H3/t13-,14?,15?/m0/s1
InChIKeyJRRDJWWSBWTOGV-NFOMZHRRSA-N
XLogP2.30
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 146636941
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate
CID 122600514
[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
CID 129150425
[2-[[3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-3-oxopropyl] 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate
CID 138751624
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl 2-bromo-2-methylpropanoate
CID 122506186
2-[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate;2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;2-oxoethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
CID 161441979
3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 177409622
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoyl]oxy-2-methylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;pent-4-enyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
CID 161399102
[2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate
CID 154626534
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
CID 101380738
2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
CID 123472553
3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
CID 20815886

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The IUPAC name of 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (CID 129150428) is 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.
What is the SMILES notation for 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The canonical SMILES for 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is C[C@@H]1C(=O)N(CCOC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)C2C=CC1O2.
What is the InChIKey of 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The InChIKey is JRRDJWWSBWTOGV-NFOMZHRRSA-N. The full InChI is InChI=1S/C23H31Br2NO9/c1-13-14-7-8-15(35-14)17(28)26(16(13)27)9-10-32-20(31)23(6,11-33-18(29)21(2,3)24)12-34-19(30)22(4,5)25/h7-8,13-15H,9-12H2,1-6H3/t13-,14?,15?/m0/s1.
What are the key properties of 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate has a molecular weight of 625.31 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is sourced from PubChem (CID 129150428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).