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

C21H20ClN3O7 — CID 126409958

IUPACethyl (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
SMILESCCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20ClN3O7/c1-3-31-21(28)10(2)32-18-13(7-14(22)8-15(18)25(29)30)9-23-24-19(26)16-11-4-5-12(6-11)17(16)20(24)27/h4-5,7-12,16-17H,3,6H2,1-2H3/t10-,11+,12+,16-,17+/m1/s1
InChIKeyHNACYYIQKNEIKZ-XJSUSFSXSA-N
MW461.86 g/mol
LogP2.72
Rot. Bonds7

About 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

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 (PubChem CID 126409958) has the molecular formula C21H20ClN3O7 and a molecular weight of 461.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126409958
Molecular FormulaC21H20ClN3O7
Molecular Weight461.86 g/mol
Exact Mass461.10
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20ClN3O7/c1-3-31-21(28)10(2)32-18-13(7-14(22)8-15(18)25(29)30)9-23-24-19(26)16-11-4-5-12(6-11)17(16)20(24)27/h4-5,7-12,16-17H,3,6H2,1-2H3/t10-,11+,12+,16-,17+/m1/s1
InChIKeyHNACYYIQKNEIKZ-XJSUSFSXSA-N
XLogP2.72
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(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
ethyl 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]acetate
CID 126411592
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
ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 4665999
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
4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3886057
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
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409586
ethyl (2S)-2-[2,3-dibromo-4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126408154
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate
CID 126305491
ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4997629

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is HNACYYIQKNEIKZ-XJSUSFSXSA-N. The full InChI is InChI=1S/C21H20ClN3O7/c1-3-31-21(28)10(2)32-18-13(7-14(22)8-15(18)25(29)30)9-23-24-19(26)16-11-4-5-12(6-11)17(16)20(24)27/h4-5,7-12,16-17H,3,6H2,1-2H3/t10-,11+,12+,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.86 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126409958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).