[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

C17H21NO4 — CID 87891506

IUPAC[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESO=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C17H21NO4/c19-10-16(12-4-2-1-3-5-12)17(21)22-15-8-13-6-7-14(9-15)18(13)11-20/h1-5,11,13-16,19H,6-10H2/t13-,14+,15?,16?
InChIKeyDONRRHXHLRUPFO-PJPHBNEVSA-N
MW303.36 g/mol
LogP1.46
Rot. Bonds5

About [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 87891506) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID87891506
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESO=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C17H21NO4/c19-10-16(12-4-2-1-3-5-12)17(21)22-15-8-13-6-7-14(9-15)18(13)11-20/h1-5,11,13-16,19H,6-10H2/t13-,14+,15?,16?
InChIKeyDONRRHXHLRUPFO-PJPHBNEVSA-N
XLogP1.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (CID 87891506) is [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is O=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is DONRRHXHLRUPFO-PJPHBNEVSA-N. The full InChI is InChI=1S/C17H21NO4/c19-10-16(12-4-2-1-3-5-12)17(21)22-15-8-13-6-7-14(9-15)18(13)11-20/h1-5,11,13-16,19H,6-10H2/t13-,14+,15?,16?.
What are the key properties of [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 303.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 87891506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).