ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate

C13H23N5O2 — CID 105365519

IUPACethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(NCCCN=[N+]=[N-])CCN2CCC1C2
InChIInChI=1S/C13H23N5O2/c1-2-20-12(19)13(15-6-3-7-16-17-14)5-9-18-8-4-11(13)10-18/h11,15H,2-10H2,1H3
InChIKeyGGYSAFMYBWWPBD-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.30
Rot. Bonds7

About ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate

ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 105365519) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
PubChem CID105365519
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Nameethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(NCCCN=[N+]=[N-])CCN2CCC1C2
InChIInChI=1S/C13H23N5O2/c1-2-20-12(19)13(15-6-3-7-16-17-14)5-9-18-8-4-11(13)10-18/h11,15H,2-10H2,1H3
InChIKeyGGYSAFMYBWWPBD-UHFFFAOYSA-N
XLogP1.30
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate
CID 66188553
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365414
ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365437
ethyl 3-(2-azidoethylamino)-2-methyloxolane-3-carboxylate
CID 82718490
methyl 1-(3-azidopropylamino)cyclopropane-1-carboxylate
CID 103439553
methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate
CID 106873198
ethyl 1-(2-azidoethylamino)-4-ethylcyclohexane-1-carboxylate
CID 66191221
ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate
CID 66189933
1-(3-azidopropylamino)-2-methylcyclohexane-1-carboxylic acid
CID 66190289
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66190432
ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
CID 66190834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate (CID 105365519) is ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate is CCOC(=O)C1(NCCCN=[N+]=[N-])CCN2CCC1C2.
What is the InChIKey of ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is GGYSAFMYBWWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-2-20-12(19)13(15-6-3-7-16-17-14)5-9-18-8-4-11(13)10-18/h11,15H,2-10H2,1H3.
What are the key properties of ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 105365519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).