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

C18H25NO6 — CID 10981038

IUPAC8-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
SMILESCCOC(=O)[C@H](C)OC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-6-23-15(20)11(2)24-16(21)13-9-7-12-8-10-14(13)19(12)17(22)25-18(3,4)5/h8-12,14H,6-7H2,1-5H3/t11-,12+,14+/m0/s1
InChIKeyWEEXRRFYXDHINJ-OUCADQQQSA-N
MW351.40 g/mol
LogP2.36
Rot. Bonds4

About 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

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 (PubChem CID 10981038) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID10981038
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name8-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
SMILESCCOC(=O)[C@H](C)OC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-6-23-15(20)11(2)24-16(21)13-9-7-12-8-10-14(13)19(12)17(22)25-18(3,4)5/h8-12,14H,6-7H2,1-5H3/t11-,12+,14+/m0/s1
InChIKeyWEEXRRFYXDHINJ-OUCADQQQSA-N
XLogP2.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](C)OC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WEEXRRFYXDHINJ-OUCADQQQSA-N. The full InChI is InChI=1S/C18H25NO6/c1-6-23-15(20)11(2)24-16(21)13-9-7-12-8-10-14(13)19(12)17(22)25-18(3,4)5/h8-12,14H,6-7H2,1-5H3/t11-,12+,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 351.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10981038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).