8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate

C14H21NO5 — CID 124518300

IUPAC8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-9-5-6-11(16)10(15)7-8(9)12(17)19-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyQOQYWBMVVBXIND-UTLUCORTSA-N
MW283.32 g/mol
LogP1.52
Rot. Bonds1

About 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate

8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate (PubChem CID 124518300) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
PubChem CID124518300
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-9-5-6-11(16)10(15)7-8(9)12(17)19-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyQOQYWBMVVBXIND-UTLUCORTSA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 126969683
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 11369589
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate
CID 46216978
2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
tert-butyl 3-methyl-6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118940554
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate (CID 124518300) is 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate?
The InChIKey is QOQYWBMVVBXIND-UTLUCORTSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-9-5-6-11(16)10(15)7-8(9)12(17)19-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate?
8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate is sourced from PubChem (CID 124518300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).