tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C11H18N4O3 — CID 171337665

IUPACtert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1[C@H](O)[C@H]2N=[N+]=[N-]
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)15-5-6-4-7(15)9(16)8(6)13-14-12/h6-9,16H,4-5H2,1-3H3/t6?,7?,8-,9-/m0/s1
InChIKeyCSOXVDGGOKTIAE-PEBLOWIWSA-N
MW254.29 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171337665) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID171337665
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nametert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1[C@H](O)[C@H]2N=[N+]=[N-]
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)15-5-6-4-7(15)9(16)8(6)13-14-12/h6-9,16H,4-5H2,1-3H3/t6?,7?,8-,9-/m0/s1
InChIKeyCSOXVDGGOKTIAE-PEBLOWIWSA-N
XLogP1.67
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 171337665) is tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1[C@H](O)[C@H]2N=[N+]=[N-].
What is the InChIKey of tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CSOXVDGGOKTIAE-PEBLOWIWSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)15-5-6-4-7(15)9(16)8(6)13-14-12/h6-9,16H,4-5H2,1-3H3/t6?,7?,8-,9-/m0/s1.
What are the key properties of tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6S)-5-azido-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171337665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).