(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

C18H19NO5 — CID 6593859

IUPAC(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCOc1ccc(OC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H19NO5/c1-23-12-4-6-13(7-5-12)24-14(20)9-19-17(21)15-10-2-3-11(8-10)16(15)18(19)22/h4-7,10-11,15-16H,2-3,8-9H2,1H3/t10-,11-,15-,16-/m0/s1
InChIKeyLOHDWXGRTALWNK-GREKMHCPSA-N
MW329.35 g/mol
LogP1.63
Rot. Bonds4

About (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 6593859) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID6593859
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCOc1ccc(OC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H19NO5/c1-23-12-4-6-13(7-5-12)24-14(20)9-19-17(21)15-10-2-3-11(8-10)16(15)18(19)22/h4-7,10-11,15-16H,2-3,8-9H2,1H3/t10-,11-,15-,16-/m0/s1
InChIKeyLOHDWXGRTALWNK-GREKMHCPSA-N
XLogP1.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate with MolForge

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Related Compounds

[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98234325
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6566944
(2,3-dimethylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
CID 2937126
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175667
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
N-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640
(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98088668
methyl 4-[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124715640
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053
3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
CID 124869450

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 6593859) is (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is COc1ccc(OC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is LOHDWXGRTALWNK-GREKMHCPSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-12-4-6-13(7-5-12)24-14(20)9-19-17(21)15-10-2-3-11(8-10)16(15)18(19)22/h4-7,10-11,15-16H,2-3,8-9H2,1H3/t10-,11-,15-,16-/m0/s1.
What are the key properties of (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 329.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 6593859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).