7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

C17H21NO4 — CID 118353248

IUPAC7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCCOC(=O)C1CC2CCC1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)14-10-13-8-9-15(14)18(13)17(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyMAJDZSZBPBFMSC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.74
Rot. Bonds4

About 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (PubChem CID 118353248) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
PubChem CID118353248
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCCOC(=O)C1CC2CCC1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)14-10-13-8-9-15(14)18(13)17(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyMAJDZSZBPBFMSC-UHFFFAOYSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102125706
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
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
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (CID 118353248) is 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is CCOC(=O)C1CC2CCC1N2C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The InChIKey is MAJDZSZBPBFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-16(19)14-10-13-8-9-15(14)18(13)17(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3.
What are the key properties of 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is sourced from PubChem (CID 118353248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).