3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C17H17NO5 — CID 5307489

IUPAC3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1ccc(CN2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1
InChIInChI=1S/C17H17NO5/c1-22-11-4-2-10(3-5-11)8-18-9-17-7-6-12(23-17)13(16(20)21)14(17)15(18)19/h2-7,12-14H,8-9H2,1H3,(H,20,21)
InChIKeyDGWNIRKQZHUQNB-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.06
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 5307489) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID5307489
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1ccc(CN2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1
InChIInChI=1S/C17H17NO5/c1-22-11-4-2-10(3-5-11)8-18-9-17-7-6-12(23-17)13(16(20)21)14(17)15(18)19/h2-7,12-14H,8-9H2,1H3,(H,20,21)
InChIKeyDGWNIRKQZHUQNB-UHFFFAOYSA-N
XLogP1.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 648660
2-Methylpropyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5141879
Ethyl 2-[6-[(2-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307290
Ethyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 581389
3-(3-Methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
CID 652758
(3aS,6R,7aR)-propyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389853
2-[1-(4-Methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 655812
3-Allyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 653332
(3aS,6R,7aR)-ethyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389700
(3aS,6R,7aR)-butyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389831
3-(2-Methoxy-ethyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 650143
3-(2-Hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
CID 2880151

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 5307489) is 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is COc1ccc(CN2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is DGWNIRKQZHUQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-11-4-2-10(3-5-11)8-18-9-17-7-6-12(23-17)13(16(20)21)14(17)15(18)19/h2-7,12-14H,8-9H2,1H3,(H,20,21).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 5307489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).