2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide

C12H20N3O2P — CID 153425572

IUPAC2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide
SMILESC/C(=N\OCC(=O)NP)C1=CCC[C@H]2CCC1N2
InChIInChI=1S/C12H20N3O2P/c1-8(14-17-7-12(16)15-18)10-4-2-3-9-5-6-11(10)13-9/h4,9,11,13H,2-3,5-7,18H2,1H3,(H,15,16)/b14-8+/t9-,11?/m0/s1
InChIKeyBVCKJSMXXZPESK-AMKMDCMZSA-N
MW269.28 g/mol
LogP1.13
Rot. Bonds4

About 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide

2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide (PubChem CID 153425572) has the molecular formula C12H20N3O2P and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide.

Molecular Properties

Compound Name2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide
PubChem CID153425572
Molecular FormulaC12H20N3O2P
Molecular Weight269.28 g/mol
Exact Mass269.13
IUPAC Name2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide
SMILESC/C(=N\OCC(=O)NP)C1=CCC[C@H]2CCC1N2
InChIInChI=1S/C12H20N3O2P/c1-8(14-17-7-12(16)15-18)10-4-2-3-9-5-6-11(10)13-9/h4,9,11,13H,2-3,5-7,18H2,1H3,(H,15,16)/b14-8+/t9-,11?/m0/s1
InChIKeyBVCKJSMXXZPESK-AMKMDCMZSA-N
XLogP1.13
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(9-azabicyclo[4.2.1]non-2-en-2-yl)-2-hydroxyethanone
CID 14565284
1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride
CID 21122034
but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
CID 53447316
(1R,5S)-N,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
CID 11116651
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 119458161
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 79607693
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanamide
CID 115736861
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-chlorophenyl)acetamide
CID 55084121
methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate
CID 3533780
N-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
CID 118428826
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-methoxy-3-methylbutyl)acetamide
CID 119813455
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 119715914

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide?
The IUPAC name of 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide (CID 153425572) is 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide.
What is the SMILES notation for 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide?
The canonical SMILES for 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide is C/C(=N\OCC(=O)NP)C1=CCC[C@H]2CCC1N2.
What is the InChIKey of 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide?
The InChIKey is BVCKJSMXXZPESK-AMKMDCMZSA-N. The full InChI is InChI=1S/C12H20N3O2P/c1-8(14-17-7-12(16)15-18)10-4-2-3-9-5-6-11(10)13-9/h4,9,11,13H,2-3,5-7,18H2,1H3,(H,15,16)/b14-8+/t9-,11?/m0/s1.
What are the key properties of 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide?
2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide has a molecular weight of 269.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide is sourced from PubChem (CID 153425572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).