ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate

C18H22N4O4 — CID 11995104

IUPACethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@@]2(O[C@@H]2[C@@H](CC)N=[N+]=[N-])[C@@H]1c1ccccc1
InChIInChI=1S/C18H22N4O4/c1-3-13(20-21-19)16-18(26-16)15(12-8-6-5-7-9-12)22(17(18)24)11-10-14(23)25-4-2/h5-9,13,15-16H,3-4,10-11H2,1-2H3/t13-,15+,16-,18-/m1/s1
InChIKeyXUFVQQQUHJYBBW-NOVWEMISSA-N
MW358.40 g/mol
LogP2.75
Rot. Bonds8

About ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate

ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate (PubChem CID 11995104) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate
PubChem CID11995104
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@@]2(O[C@@H]2[C@@H](CC)N=[N+]=[N-])[C@@H]1c1ccccc1
InChIInChI=1S/C18H22N4O4/c1-3-13(20-21-19)16-18(26-16)15(12-8-6-5-7-9-12)22(17(18)24)11-10-14(23)25-4-2/h5-9,13,15-16H,3-4,10-11H2,1-2H3/t13-,15+,16-,18-/m1/s1
InChIKeyXUFVQQQUHJYBBW-NOVWEMISSA-N
XLogP2.75
TPSA107.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate (CID 11995104) is ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate is CCOC(=O)CCN1C(=O)[C@@]2(O[C@@H]2[C@@H](CC)N=[N+]=[N-])[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate?
The InChIKey is XUFVQQQUHJYBBW-NOVWEMISSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-3-13(20-21-19)16-18(26-16)15(12-8-6-5-7-9-12)22(17(18)24)11-10-14(23)25-4-2/h5-9,13,15-16H,3-4,10-11H2,1-2H3/t13-,15+,16-,18-/m1/s1.
What are the key properties of ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate?
ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate has a molecular weight of 358.40 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3R,6S)-2-[(1R)-1-azidopropyl]-4-oxo-6-phenyl-1-oxa-5-azaspiro[2.3]hexan-5-yl]propanoate is sourced from PubChem (CID 11995104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).