N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide

C7H13N3O2 — CID 129321508

IUPACN'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide
SMILESN/C(CN1C[C@H]2C[C@H]1CO2)=N/O
InChIInChI=1S/C7H13N3O2/c8-7(9-11)3-10-2-6-1-5(10)4-12-6/h5-6,11H,1-4H2,(H2,8,9)/t5-,6+/m0/s1
InChIKeyFVETTXZJJGLYCE-NTSWFWBYSA-N
MW171.20 g/mol
LogP-0.79
Rot. Bonds2

About N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide

N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide (PubChem CID 129321508) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide
PubChem CID129321508
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC NameN'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide
SMILESN/C(CN1C[C@H]2C[C@H]1CO2)=N/O
InChIInChI=1S/C7H13N3O2/c8-7(9-11)3-10-2-6-1-5(10)4-12-6/h5-6,11H,1-4H2,(H2,8,9)/t5-,6+/m0/s1
InChIKeyFVETTXZJJGLYCE-NTSWFWBYSA-N
XLogP-0.79
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanimidamide
CID 127008805
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetic acid
CID 84763815
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopentan-1-ol
CID 130769883
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
CID 87332082
1,1,1-trifluoro-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
CID 127008809
(1S)-5-[(1-methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170374659
5-(2-methylbutyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 90758578
5-benzyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 16638341
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline
CID 84777945
(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176776396
ethane;N-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-yl]propanamide
CID 163271749
3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline
CID 84777943

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide (CID 129321508) is N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide is N/C(CN1C[C@H]2C[C@H]1CO2)=N/O.
What is the InChIKey of N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide?
The InChIKey is FVETTXZJJGLYCE-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13N3O2/c8-7(9-11)3-10-2-6-1-5(10)4-12-6/h5-6,11H,1-4H2,(H2,8,9)/t5-,6+/m0/s1.
What are the key properties of N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide?
N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide has a molecular weight of 171.20 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanimidamide is sourced from PubChem (CID 129321508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).