6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate

C16H25NO4 — CID 130252844

IUPAC6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3C(C)C32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)13-9-7-10(12-8(2)11(9)12)17(13)15(19)21-16(3,4)5/h8-13H,6-7H2,1-5H3/t8?,9-,10+,11?,12-,13+/m1/s1
InChIKeyPQWAIYBERRTKIQ-JFXCXVQXSA-N
MW295.38 g/mol
LogP2.44
Rot. Bonds2

About 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate

6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (PubChem CID 130252844) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
PubChem CID130252844
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3C(C)C32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)13-9-7-10(12-8(2)11(9)12)17(13)15(19)21-16(3,4)5/h8-13H,6-7H2,1-5H3/t8?,9-,10+,11?,12-,13+/m1/s1
InChIKeyPQWAIYBERRTKIQ-JFXCXVQXSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 10891284
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
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1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (CID 130252844) is 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3C(C)C32)N1C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The InChIKey is PQWAIYBERRTKIQ-JFXCXVQXSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-20-14(18)13-9-7-10(12-8(2)11(9)12)17(13)15(19)21-16(3,4)5/h8-13H,6-7H2,1-5H3/t8?,9-,10+,11?,12-,13+/m1/s1.
What are the key properties of 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate is sourced from PubChem (CID 130252844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).