7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

C13H19NO5 — CID 126969683

IUPAC7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCOC(=O)C1C(=O)[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-7-5-6-8(14)10(15)9(7)11(16)18-4/h7-9H,5-6H2,1-4H3/t7-,8-,9?/m1/s1
InChIKeyFRSSKCYREXGZOH-ZAZKALAHSA-N
MW269.30 g/mol
LogP1.13
Rot. Bonds1

About 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (PubChem CID 126969683) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
PubChem CID126969683
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCOC(=O)C1C(=O)[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-7-5-6-8(14)10(15)9(7)11(16)18-4/h7-9H,5-6H2,1-4H3/t7-,8-,9?/m1/s1
InChIKeyFRSSKCYREXGZOH-ZAZKALAHSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
CID 124518300
tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315705
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 169315198
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11290241
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (CID 126969683) is 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is COC(=O)C1C(=O)[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The InChIKey is FRSSKCYREXGZOH-ZAZKALAHSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-7-5-6-8(14)10(15)9(7)11(16)18-4/h7-9H,5-6H2,1-4H3/t7-,8-,9?/m1/s1.
What are the key properties of 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is sourced from PubChem (CID 126969683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).