tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H25N3O2 — CID 171951229

IUPACtert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(NN)C2
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-10-5-4-6-11(16)8-9(7-10)15-14/h9-11,15H,4-8,14H2,1-3H3
InChIKeyMDDBHHHLRFTMSI-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951229) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951229
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(NN)C2
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-10-5-4-6-11(16)8-9(7-10)15-14/h9-11,15H,4-8,14H2,1-3H3
InChIKeyMDDBHHHLRFTMSI-UHFFFAOYSA-N
XLogP1.77
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 107244911
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl 6-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155892056
tert-butyl 3-(piperidin-1-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103881761
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951229) is tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(NN)C2.
What is the InChIKey of tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MDDBHHHLRFTMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-10-5-4-6-11(16)8-9(7-10)15-14/h9-11,15H,4-8,14H2,1-3H3.
What are the key properties of tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).