ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate

C19H25NO3 — CID 102351347

IUPACethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H](CN([C@@H](C)c3ccccc3)C1)C2=O
InChIInChI=1S/C19H25NO3/c1-3-23-18(22)19-11-7-10-16(17(19)21)12-20(13-19)14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeyXQLQYTDQUSJJHT-QOKNQOGYSA-N
MW315.41 g/mol
LogP2.98
Rot. Bonds4

About ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 102351347) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID102351347
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H](CN([C@@H](C)c3ccccc3)C1)C2=O
InChIInChI=1S/C19H25NO3/c1-3-23-18(22)19-11-7-10-16(17(19)21)12-20(13-19)14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeyXQLQYTDQUSJJHT-QOKNQOGYSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 102351347) is ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)[C@@]12CCC[C@@H](CN([C@@H](C)c3ccccc3)C1)C2=O.
What is the InChIKey of ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is XQLQYTDQUSJJHT-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-23-18(22)19-11-7-10-16(17(19)21)12-20(13-19)14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16-,19-/m0/s1.
What are the key properties of ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 102351347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).