3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate

C17H21NO4 — CID 57155187

IUPAC3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
SMILESCCOC(=O)C1C2CCN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)15-13-8-9-18(10-14(13)15)17(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyVFWGARUZRPAUQY-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.45
Rot. Bonds4

About 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate

3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate (PubChem CID 57155187) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
PubChem CID57155187
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
SMILESCCOC(=O)C1C2CCN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)15-13-8-9-18(10-14(13)15)17(20)22-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyVFWGARUZRPAUQY-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate?
The IUPAC name of 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate (CID 57155187) is 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate?
The canonical SMILES for 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate is CCOC(=O)C1C2CCN(C(=O)OCc3ccccc3)CC21.
What is the InChIKey of 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate?
The InChIKey is VFWGARUZRPAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-16(19)15-13-8-9-18(10-14(13)15)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 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate?
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate is sourced from PubChem (CID 57155187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).