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

C13H22N2O5 — CID 101214612

IUPACdipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)OC(=O)N1[C@@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)C
InChIInChI=1S/C13H22N2O5/c1-7(2)19-12(17)14-9-5-10(11(16)6-9)15(14)13(18)20-8(3)4/h7-11,16H,5-6H2,1-4H3/t9-,10+,11+/m0/s1
InChIKeyXNDGNMKOYZWYCG-HBNTYKKESA-N
MW286.33 g/mol
LogP1.50
Rot. Bonds2

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

dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 101214612) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID101214612
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namedipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)OC(=O)N1[C@@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)C
InChIInChI=1S/C13H22N2O5/c1-7(2)19-12(17)14-9-5-10(11(16)6-9)15(14)13(18)20-8(3)4/h7-11,16H,5-6H2,1-4H3/t9-,10+,11+/m0/s1
InChIKeyXNDGNMKOYZWYCG-HBNTYKKESA-N
XLogP1.50
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 101214612) is dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)OC(=O)N1[C@@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XNDGNMKOYZWYCG-HBNTYKKESA-N. The full InChI is InChI=1S/C13H22N2O5/c1-7(2)19-12(17)14-9-5-10(11(16)6-9)15(14)13(18)20-8(3)4/h7-11,16H,5-6H2,1-4H3/t9-,10+,11+/m0/s1.
What are the key properties of dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 101214612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).