(2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone

C18H26N4O5 — CID 58474286

IUPAC(2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILES[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NOOON)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H26N4O5/c1-20-14-4-12-3-13(12)22(14)16(23)15(21-26-27-25-19)17-5-10-2-11(6-17)8-18(24,7-10)9-17/h10-15,21,24H,2-9,19H2/t10?,11?,12-,13-,14-,15+,17?,18?/m0/s1
InChIKeyHBTSFFSQIJTANB-GBFWRCQXSA-N
MW378.43 g/mol
LogP0.81
Rot. Bonds6

About (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone

(2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 58474286) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID58474286
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILES[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NOOON)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H26N4O5/c1-20-14-4-12-3-13(12)22(14)16(23)15(21-26-27-25-19)17-5-10-2-11(6-17)8-18(24,7-10)9-17/h10-15,21,24H,2-9,19H2/t10?,11?,12-,13-,14-,15+,17?,18?/m0/s1
InChIKeyHBTSFFSQIJTANB-GBFWRCQXSA-N
XLogP0.81
TPSA110.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 58474286) is (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone is [C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NOOON)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is HBTSFFSQIJTANB-GBFWRCQXSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-20-14-4-12-3-13(12)22(14)16(23)15(21-26-27-25-19)17-5-10-2-11(6-17)8-18(24,7-10)9-17/h10-15,21,24H,2-9,19H2/t10?,11?,12-,13-,14-,15+,17?,18?/m0/s1.
What are the key properties of (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
(2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 378.43 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 58474286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).