methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate

C20H18BrClN2O5 — CID 126408202

IUPACmethyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H18BrClN2O5/c1-9(20(27)28-2)29-17-12(6-13(22)7-14(17)21)8-23-24-18(25)15-10-3-4-11(5-10)16(15)19(24)26/h3-4,6-11,15-16H,5H2,1-2H3/t9-,10-,11-,15-,16+/m0/s1
InChIKeyAXTSJMGIUFQLEL-WQFFQYHTSA-N
MW481.73 g/mol
LogP3.18
Rot. Bonds5

About methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate

methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126408202) has the molecular formula C20H18BrClN2O5 and a molecular weight of 481.73 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
PubChem CID126408202
Molecular FormulaC20H18BrClN2O5
Molecular Weight481.73 g/mol
Exact Mass480.01
IUPAC Namemethyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H18BrClN2O5/c1-9(20(27)28-2)29-17-12(6-13(22)7-14(17)21)8-23-24-18(25)15-10-3-4-11(5-10)16(15)19(24)26/h3-4,6-11,15-16H,5H2,1-2H3/t9-,10-,11-,15-,16+/m0/s1
InChIKeyAXTSJMGIUFQLEL-WQFFQYHTSA-N
XLogP3.18
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate with MolForge

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Related Compounds

4-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4681051
ethyl (2R)-2-[4-chloro-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126409958
(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126413733
ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
CID 126407284
(2R)-2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126408347
4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3975631
ethyl 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoate
CID 4643631
(1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410585
2-[2,6-dichloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoic acid
CID 4299744
(2R)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoic acid
CID 126409422
4-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5025328
(2R)-2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126412624

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate (CID 126408202) is methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?
The InChIKey is AXTSJMGIUFQLEL-WQFFQYHTSA-N. The full InChI is InChI=1S/C20H18BrClN2O5/c1-9(20(27)28-2)29-17-12(6-13(22)7-14(17)21)8-23-24-18(25)15-10-3-4-11(5-10)16(15)19(24)26/h3-4,6-11,15-16H,5H2,1-2H3/t9-,10-,11-,15-,16+/m0/s1.
What are the key properties of methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate?
methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 481.73 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126408202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).