3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate

C17H21NO4 — CID 22100517

IUPAC3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CCC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H21NO4/c1-2-21-15(19)17-9-8-14(17)10-18(12-17)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyRPGXAJCAXPREBB-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.60
Rot. Bonds4

About 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate

3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate (PubChem CID 22100517) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
PubChem CID22100517
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)C12CCC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H21NO4/c1-2-21-15(19)17-9-8-14(17)10-18(12-17)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyRPGXAJCAXPREBB-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
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CID 21260993
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (3aR,5R,6aS)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175798417
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate
CID 154707787
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate (CID 22100517) is 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate is CCOC(=O)C12CCC1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The InChIKey is RPGXAJCAXPREBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-15(19)17-9-8-14(17)10-18(12-17)16(20)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 22100517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).