triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate

C16H21NO6 — CID 138965272

IUPACtriethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate
SMILESCCOC(=O)C1=C[C@H](C(=O)OCC)[C@@H]2C=C[C@H]1N2C(=O)OCC
InChIInChI=1S/C16H21NO6/c1-4-21-14(18)10-9-11(15(19)22-5-2)13-8-7-12(10)17(13)16(20)23-6-3/h7-10,12-13H,4-6H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyZVSNMSKBQTYPKP-WCFLWFBJSA-N
MW323.35 g/mol
LogP1.43
Rot. Bonds5

About triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate

triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate (PubChem CID 138965272) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate.

Molecular Properties

Compound Nametriethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate
PubChem CID138965272
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nametriethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate
SMILESCCOC(=O)C1=C[C@H](C(=O)OCC)[C@@H]2C=C[C@H]1N2C(=O)OCC
InChIInChI=1S/C16H21NO6/c1-4-21-14(18)10-9-11(15(19)22-5-2)13-8-7-12(10)17(13)16(20)23-6-3/h7-10,12-13H,4-6H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyZVSNMSKBQTYPKP-WCFLWFBJSA-N
XLogP1.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,7-Trimethyl 7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
CID 12328489
8-O-ethyl 2-O,3-O-dimethyl 8-azabicyclo[2.2.2]octa-2,5-diene-2,3,8-tricarboxylate
CID 321772
7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
CID 14970401
2-O,4-O-diethyl 8-O-methyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate
CID 101610708
t-butyl N-(t-butoxycarbonyl)2-isopropyl-2,5-dihydro-1h-pyrrole-3-carboxylate
CID 129843910
2,4-Diethyl 8-methyl 8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate
CID 363078
Methyl 6-methyl-7-oxo-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate
CID 85303781
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 10981038
3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 10987922
3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 11075524
(1R,4S)-7-tert-butyl 2,3-dimethyl 7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
CID 11109638
5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11287880

Frequently Asked Questions

What is the IUPAC name of triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate?
The IUPAC name of triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate (CID 138965272) is triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate.
What is the SMILES notation for triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate?
The canonical SMILES for triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate is CCOC(=O)C1=C[C@H](C(=O)OCC)[C@@H]2C=C[C@H]1N2C(=O)OCC.
What is the InChIKey of triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate?
The InChIKey is ZVSNMSKBQTYPKP-WCFLWFBJSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-21-14(18)10-9-11(15(19)22-5-2)13-8-7-12(10)17(13)16(20)23-6-3/h7-10,12-13H,4-6H2,1-3H3/t10-,12-,13+/m0/s1.
What are the key properties of triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate?
triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate is sourced from PubChem (CID 138965272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).