8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C18H27NO7 — CID 54684559

IUPAC8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)C1=C(O)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7/c1-6-24-15(21)10(2)25-16(22)14-12-8-7-11(9-13(14)20)19(12)17(23)26-18(3,4)5/h10-12,20H,6-9H2,1-5H3/t10-,11-,12+/m0/s1
InChIKeyOKLHWWHQOSNKAJ-SDDRHHMPSA-N
MW369.41 g/mol
LogP2.47
Rot. Bonds4

About 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 54684559) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID54684559
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)C1=C(O)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7/c1-6-24-15(21)10(2)25-16(22)14-12-8-7-11(9-13(14)20)19(12)17(23)26-18(3,4)5/h10-12,20H,6-9H2,1-5H3/t10-,11-,12+/m0/s1
InChIKeyOKLHWWHQOSNKAJ-SDDRHHMPSA-N
XLogP2.47
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 54684559) is 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is CCOC(=O)[C@H](C)OC(=O)C1=C(O)C[C@@H]2CC[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,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is OKLHWWHQOSNKAJ-SDDRHHMPSA-N. The full InChI is InChI=1S/C18H27NO7/c1-6-24-15(21)10(2)25-16(22)14-12-8-7-11(9-13(14)20)19(12)17(23)26-18(3,4)5/h10-12,20H,6-9H2,1-5H3/t10-,11-,12+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 369.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 54684559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).