3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide

C9H17N3O2 — CID 130979675

IUPAC3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide
SMILESCC(CC(=O)NN)N1CC2CC1CO2
InChIInChI=1S/C9H17N3O2/c1-6(2-9(13)11-10)12-4-8-3-7(12)5-14-8/h6-8H,2-5,10H2,1H3,(H,11,13)
InChIKeyXRLIRXCTTJWQLA-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.77
Rot. Bonds3

About 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide

3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide (PubChem CID 130979675) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide.

Molecular Properties

Compound Name3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide
PubChem CID130979675
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide
SMILESCC(CC(=O)NN)N1CC2CC1CO2
InChIInChI=1S/C9H17N3O2/c1-6(2-9(13)11-10)12-4-8-3-7(12)5-14-8/h6-8H,2-5,10H2,1H3,(H,11,13)
InChIKeyXRLIRXCTTJWQLA-UHFFFAOYSA-N
XLogP-0.77
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid
CID 129321933
(E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
CID 172577029
N-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
CID 170122043
ethane;N-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-yl]propanamide
CID 163271749
(E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
CID 172577019
3-(2-methylpyrrolidin-1-yl)butanehydrazide
CID 63569163
3-(2-ethylpiperidin-1-yl)butanehydrazide
CID 63573262
3-(4-butan-2-ylpiperazin-1-yl)butanehydrazide
CID 63573949
methyl (1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 178070427
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one
CID 130834901
(1S,4S)-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-5-amine
CID 167428243
1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 118104170

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide?
The IUPAC name of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide (CID 130979675) is 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide.
What is the SMILES notation for 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide?
The canonical SMILES for 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide is CC(CC(=O)NN)N1CC2CC1CO2.
What is the InChIKey of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide?
The InChIKey is XRLIRXCTTJWQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6(2-9(13)11-10)12-4-8-3-7(12)5-14-8/h6-8H,2-5,10H2,1H3,(H,11,13).
What are the key properties of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide?
3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide has a molecular weight of 199.25 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanehydrazide is sourced from PubChem (CID 130979675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).