(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid

C20H20N2O6 — CID 126406306

IUPAC(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H20N2O6/c1-10(20(25)26)28-14-6-3-11(7-15(14)27-2)9-21-22-18(23)16-12-4-5-13(8-12)17(16)19(22)24/h3-7,9-10,12-13,16-17H,8H2,1-2H3,(H,25,26)/t10-,12-,13-,16-,17+/m0/s1
InChIKeyCDTBGJRNELSHOI-KMNSEVKQSA-N
MW384.39 g/mol
LogP1.69
Rot. Bonds6

About (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126406306) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126406306
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H20N2O6/c1-10(20(25)26)28-14-6-3-11(7-15(14)27-2)9-21-22-18(23)16-12-4-5-13(8-12)17(16)19(22)24/h3-7,9-10,12-13,16-17H,8H2,1-2H3,(H,25,26)/t10-,12-,13-,16-,17+/m0/s1
InChIKeyCDTBGJRNELSHOI-KMNSEVKQSA-N
XLogP1.69
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
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 (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4038330
(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126411638
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 3497372
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 3257111
(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
(2S)-2-[5-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126409667
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
(2S)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoic acid
CID 126409840
(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-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5336193
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126406306) is (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid is COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is CDTBGJRNELSHOI-KMNSEVKQSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-10(20(25)26)28-14-6-3-11(7-15(14)27-2)9-21-22-18(23)16-12-4-5-13(8-12)17(16)19(22)24/h3-7,9-10,12-13,16-17H,8H2,1-2H3,(H,25,26)/t10-,12-,13-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 384.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126406306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).