dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C24H23NO5 — CID 46835077

IUPACdimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2([C@H](Cc3ccccc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H23NO5/c1-28-22(26)20-18-13-14-24(30-18,21(20)23(27)29-2)19(15-16-9-5-3-6-10-16)25-17-11-7-4-8-12-17/h3-14,18-19,25H,15H2,1-2H3/t18?,19-,24?/m0/s1
InChIKeyNNYWXUVSLNQBPS-SZTYLXMGSA-N
MW405.45 g/mol
LogP3.06
Rot. Bonds7

About dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 46835077) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID46835077
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namedimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2([C@H](Cc3ccccc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H23NO5/c1-28-22(26)20-18-13-14-24(30-18,21(20)23(27)29-2)19(15-16-9-5-3-6-10-16)25-17-11-7-4-8-12-17/h3-14,18-19,25H,15H2,1-2H3/t18?,19-,24?/m0/s1
InChIKeyNNYWXUVSLNQBPS-SZTYLXMGSA-N
XLogP3.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.06
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-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 46835077) is dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2([C@H](Cc3ccccc3)Nc3ccccc3)C=CC1O2.
What is the InChIKey of dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is NNYWXUVSLNQBPS-SZTYLXMGSA-N. The full InChI is InChI=1S/C24H23NO5/c1-28-22(26)20-18-13-14-24(30-18,21(20)23(27)29-2)19(15-16-9-5-3-6-10-16)25-17-11-7-4-8-12-17/h3-14,18-19,25H,15H2,1-2H3/t18?,19-,24?/m0/s1.
What are the key properties of dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[(1S)-1-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.06, 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-anilino-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 46835077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).