2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate

C21H25NO4 — CID 11111036

IUPAC2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@@H](C)C[C@H]3[C@@H]2C=C[C@@H]1N3C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-13-10-16-15-8-9-17(19(16)20(23)25-2)22(18(15)11-13)21(24)26-12-14-6-4-3-5-7-14/h3-9,13,15-19H,10-12H2,1-2H3/t13-,15-,16-,17+,18+,19+/m1/s1
InChIKeyUZLFZOCDEZUBAH-IGERKEGBSA-N
MW355.43 g/mol
LogP3.40
Rot. Bonds3

About 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate

2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate (PubChem CID 11111036) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate
PubChem CID11111036
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@@H](C)C[C@H]3[C@@H]2C=C[C@@H]1N3C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-13-10-16-15-8-9-17(19(16)20(23)25-2)22(18(15)11-13)21(24)26-12-14-6-4-3-5-7-14/h3-9,13,15-19H,10-12H2,1-2H3/t13-,15-,16-,17+,18+,19+/m1/s1
InChIKeyUZLFZOCDEZUBAH-IGERKEGBSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87056806
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
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1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
CID 15454895
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
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3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
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5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89001136
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate?
The IUPAC name of 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate (CID 11111036) is 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate?
The canonical SMILES for 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate is COC(=O)[C@H]1[C@@H]2C[C@@H](C)C[C@H]3[C@@H]2C=C[C@@H]1N3C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate?
The InChIKey is UZLFZOCDEZUBAH-IGERKEGBSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-10-16-15-8-9-17(19(16)20(23)25-2)22(18(15)11-13)21(24)26-12-14-6-4-3-5-7-14/h3-9,13,15-19H,10-12H2,1-2H3/t13-,15-,16-,17+,18+,19+/m1/s1.
What are the key properties of 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate?
2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate is sourced from PubChem (CID 11111036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).