dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C21H23NO5 — CID 46835113

IUPACdimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESC=CC[C@H](Nc1ccc(C)cc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C21H23NO5/c1-5-6-16(22-14-9-7-13(2)8-10-14)21-12-11-15(27-21)17(19(23)25-3)18(21)20(24)26-4/h5,7-12,15-16,22H,1,6H2,2-4H3/t15?,16-,21?/m0/s1
InChIKeySMPJWUUKPNRZBH-TZQQIIETSA-N
MW369.42 g/mol
LogP2.70
Rot. Bonds7

About dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 46835113) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID46835113
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namedimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESC=CC[C@H](Nc1ccc(C)cc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C21H23NO5/c1-5-6-16(22-14-9-7-13(2)8-10-14)21-12-11-15(27-21)17(19(23)25-3)18(21)20(24)26-4/h5,7-12,15-16,22H,1,6H2,2-4H3/t15?,16-,21?/m0/s1
InChIKeySMPJWUUKPNRZBH-TZQQIIETSA-N
XLogP2.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.70
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-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 46835113) is dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is C=CC[C@H](Nc1ccc(C)cc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is SMPJWUUKPNRZBH-TZQQIIETSA-N. The full InChI is InChI=1S/C21H23NO5/c1-5-6-16(22-14-9-7-13(2)8-10-14)21-12-11-15(27-21)17(19(23)25-3)18(21)20(24)26-4/h5,7-12,15-16,22H,1,6H2,2-4H3/t15?,16-,21?/m0/s1.
What are the key properties of dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(1S)-1-(4-methylanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 46835113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).