ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

C15H26N2O5 — CID 101189367

IUPACditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-9-7-10(11(18)8-9)17(16)13(20)22-15(4,5)6/h9-11,18H,7-8H2,1-6H3/t9-,10-,11-/m1/s1
InChIKeyPADFHCJBLMASPN-GMTAPVOTSA-N
MW314.38 g/mol
LogP2.28
Rot. Bonds

About ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 101189367) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID101189367
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-9-7-10(11(18)8-9)17(16)13(20)22-15(4,5)6/h9-11,18H,7-8H2,1-6H3/t9-,10-,11-/m1/s1
InChIKeyPADFHCJBLMASPN-GMTAPVOTSA-N
XLogP2.28
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 101189367) is ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is PADFHCJBLMASPN-GMTAPVOTSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-9-7-10(11(18)8-9)17(16)13(20)22-15(4,5)6/h9-11,18H,7-8H2,1-6H3/t9-,10-,11-/m1/s1.
What are the key properties of ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 101189367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).