3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate

C16H23NO7 — CID 11163641

IUPAC3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]12
InChIInChI=1S/C16H23NO7/c1-6-22-13(19)10-8-9(10)12(18)17(11(8)14(20)23-7-2)15(21)24-16(3,4)5/h8-11H,6-7H2,1-5H3/t8-,9+,10+,11-/m0/s1
InChIKeyIITFLDIDDLOOHI-ZDCRXTMVSA-N
MW341.36 g/mol
LogP1.12
Rot. Bonds4

About 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate

3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate (PubChem CID 11163641) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate
PubChem CID11163641
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]12
InChIInChI=1S/C16H23NO7/c1-6-22-13(19)10-8-9(10)12(18)17(11(8)14(20)23-7-2)15(21)24-16(3,4)5/h8-11H,6-7H2,1-5H3/t8-,9+,10+,11-/m0/s1
InChIKeyIITFLDIDDLOOHI-ZDCRXTMVSA-N
XLogP1.12
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate (CID 11163641) is 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate is CCOC(=O)[C@H]1[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]12.
What is the InChIKey of 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate?
The InChIKey is IITFLDIDDLOOHI-ZDCRXTMVSA-N. The full InChI is InChI=1S/C16H23NO7/c1-6-22-13(19)10-8-9(10)12(18)17(11(8)14(20)23-7-2)15(21)24-16(3,4)5/h8-11H,6-7H2,1-5H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate?
3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O,6-O-diethyl (1S,2S,5R,6R)-4-oxo-3-azabicyclo[3.1.0]hexane-2,3,6-tricarboxylate is sourced from PubChem (CID 11163641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).