dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate

C21H25NO5 — CID 118706721

IUPACdimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=NO[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1c1ccccc1)C(=O)OC
InChIInChI=1S/C21H25NO5/c1-25-20(23)15(21(24)26-2)11-16-17(12-6-4-3-5-7-12)18-13-8-9-14(10-13)19(18)27-22-16/h3-7,13-15,17-19H,8-11H2,1-2H3/t13-,14+,17-,18+,19+/m0/s1
InChIKeyPGLRECBJYKRCFG-HLULTAIVSA-N
MW371.43 g/mol
LogP2.92
Rot. Bonds5

About dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate

dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate (PubChem CID 118706721) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate
PubChem CID118706721
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namedimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=NO[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1c1ccccc1)C(=O)OC
InChIInChI=1S/C21H25NO5/c1-25-20(23)15(21(24)26-2)11-16-17(12-6-4-3-5-7-12)18-13-8-9-14(10-13)19(18)27-22-16/h3-7,13-15,17-19H,8-11H2,1-2H3/t13-,14+,17-,18+,19+/m0/s1
InChIKeyPGLRECBJYKRCFG-HLULTAIVSA-N
XLogP2.92
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate (CID 118706721) is dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate is COC(=O)C(CC1=NO[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate?
The InChIKey is PGLRECBJYKRCFG-HLULTAIVSA-N. The full InChI is InChI=1S/C21H25NO5/c1-25-20(23)15(21(24)26-2)11-16-17(12-6-4-3-5-7-12)18-13-8-9-14(10-13)19(18)27-22-16/h3-7,13-15,17-19H,8-11H2,1-2H3/t13-,14+,17-,18+,19+/m0/s1.
What are the key properties of dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate?
dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate has a molecular weight of 371.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(1R,2R,6S,7R,8S)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]methyl]propanedioate is sourced from PubChem (CID 118706721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).