5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate

C12H19NO5 — CID 155905506

IUPAC5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
SMILESCOC(=O)C12CO[C@H](CN1C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(15)13-6-8-5-12(13,7-17-8)9(14)16-4/h8H,5-7H2,1-4H3/t8-,12?/m0/s1
InChIKeyYIWFTSFNNGYXIN-KBPLZSHQSA-N
MW257.29 g/mol
LogP0.94
Rot. Bonds1

About 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate

5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate (PubChem CID 155905506) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
PubChem CID155905506
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
SMILESCOC(=O)C12CO[C@H](CN1C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(15)13-6-8-5-12(13,7-17-8)9(14)16-4/h8H,5-7H2,1-4H3/t8-,12?/m0/s1
InChIKeyYIWFTSFNNGYXIN-KBPLZSHQSA-N
XLogP0.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate with MolForge

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Related Compounds

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1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
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(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
CID 90453386
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
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2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
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4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
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7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 141253888
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
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1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate (CID 155905506) is 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate is COC(=O)C12CO[C@H](CN1C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate?
The InChIKey is YIWFTSFNNGYXIN-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(15)13-6-8-5-12(13,7-17-8)9(14)16-4/h8H,5-7H2,1-4H3/t8-,12?/m0/s1.
What are the key properties of 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate?
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate is sourced from PubChem (CID 155905506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).