dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C20H23NO5 — CID 46835087

IUPACdimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C20H23NO5/c1-4-8-15(21-13-9-6-5-7-10-13)20-12-11-14(26-20)16(18(22)24-2)17(20)19(23)25-3/h5-7,9-12,14-15,21H,4,8H2,1-3H3/t14?,15-,20?/m1/s1
InChIKeyHZRGWFQXWGVLLC-RDYUPDBUSA-N
MW357.41 g/mol
LogP2.62
Rot. Bonds7

About dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 46835087) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID46835087
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namedimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C20H23NO5/c1-4-8-15(21-13-9-6-5-7-10-13)20-12-11-14(26-20)16(18(22)24-2)17(20)19(23)25-3/h5-7,9-12,14-15,21H,4,8H2,1-3H3/t14?,15-,20?/m1/s1
InChIKeyHZRGWFQXWGVLLC-RDYUPDBUSA-N
XLogP2.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 46835087) is dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is HZRGWFQXWGVLLC-RDYUPDBUSA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-8-15(21-13-9-6-5-7-10-13)20-12-11-14(26-20)16(18(22)24-2)17(20)19(23)25-3/h5-7,9-12,14-15,21H,4,8H2,1-3H3/t14?,15-,20?/m1/s1.
What are the key properties of dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(1R)-1-anilinobutyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 46835087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).