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

C18H25N3O — CID 59891419

IUPAC2-(2-adamantyl)-2-amino-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(N)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H25N3O/c1-20-15-8-11-7-14(11)21(15)18(22)17(19)16-12-3-9-2-10(5-12)6-13(16)4-9/h9-17H,2-8,19H2/t9?,10?,11-,12?,13?,14-,15-,16?,17?/m0/s1
InChIKeyARMWSBGRIHWGAF-QCFODHBWSA-N
MW299.42 g/mol
LogP2.25
Rot. Bonds2

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

2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 59891419) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID59891419
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-(2-adamantyl)-2-amino-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(N)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H25N3O/c1-20-15-8-11-7-14(11)21(15)18(22)17(19)16-12-3-9-2-10(5-12)6-13(16)4-9/h9-17H,2-8,19H2/t9?,10?,11-,12?,13?,14-,15-,16?,17?/m0/s1
InChIKeyARMWSBGRIHWGAF-QCFODHBWSA-N
XLogP2.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 59891419) is 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for 2-(2-adamantyl)-2-amino-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(N)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is ARMWSBGRIHWGAF-QCFODHBWSA-N. The full InChI is InChI=1S/C18H25N3O/c1-20-15-8-11-7-14(11)21(15)18(22)17(19)16-12-3-9-2-10(5-12)6-13(16)4-9/h9-17H,2-8,19H2/t9?,10?,11-,12?,13?,14-,15-,16?,17?/m0/s1.
What are the key properties of 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 299.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 59891419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).