diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

C11H18N2O5 — CID 101189364

IUPACdiethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C[C@H](O)[C@H](C2)N1C(=O)OCC
InChIInChI=1S/C11H18N2O5/c1-3-17-10(15)12-7-5-8(9(14)6-7)13(12)11(16)18-4-2/h7-9,14H,3-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyVCLQTKMEGNCBNC-CIUDSAMLSA-N
MW258.27 g/mol
LogP0.72
Rot. Bonds2

About diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 101189364) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID101189364
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Namediethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C[C@H](O)[C@H](C2)N1C(=O)OCC
InChIInChI=1S/C11H18N2O5/c1-3-17-10(15)12-7-5-8(9(14)6-7)13(12)11(16)18-4-2/h7-9,14H,3-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyVCLQTKMEGNCBNC-CIUDSAMLSA-N
XLogP0.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 101189364) is diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)N1[C@@H]2C[C@H](O)[C@H](C2)N1C(=O)OCC.
What is the InChIKey of diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is VCLQTKMEGNCBNC-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-3-17-10(15)12-7-5-8(9(14)6-7)13(12)11(16)18-4-2/h7-9,14H,3-6H2,1-2H3/t7-,8-,9-/m0/s1.
What are the key properties of diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 101189364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).