tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate

C12H19NO5 — CID 139178038

IUPACtert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2CCC[C@@H]1C2(O)O
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(15)13-8-6-4-5-7(9(13)14)12(8,16)17/h7-8,16-17H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHMCGRRHTMSGBDH-HTQZYQBOSA-N
MW257.29 g/mol
LogP0.61
Rot. Bonds

About tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 139178038) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID139178038
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nametert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2CCC[C@@H]1C2(O)O
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(15)13-8-6-4-5-7(9(13)14)12(8,16)17/h7-8,16-17H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHMCGRRHTMSGBDH-HTQZYQBOSA-N
XLogP0.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 139178038) is tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2CCC[C@@H]1C2(O)O.
What is the InChIKey of tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is HMCGRRHTMSGBDH-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(15)13-8-6-4-5-7(9(13)14)12(8,16)17/h7-8,16-17H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-8,8-dihydroxy-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 139178038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).