ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate

C17H25NO2 — CID 156904929

IUPACethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate
SMILESCCCCCCC1=CC2C=CC=CC1N2C(=O)OCC
InChIInChI=1S/C17H25NO2/c1-3-5-6-7-10-14-13-15-11-8-9-12-16(14)18(15)17(19)20-4-2/h8-9,11-13,15-16H,3-7,10H2,1-2H3
InChIKeyFBNXDWGPGDTTLH-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.22
Rot. Bonds6

About ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate

ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate (PubChem CID 156904929) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate
PubChem CID156904929
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate
SMILESCCCCCCC1=CC2C=CC=CC1N2C(=O)OCC
InChIInChI=1S/C17H25NO2/c1-3-5-6-7-10-14-13-15-11-8-9-12-16(14)18(15)17(19)20-4-2/h8-9,11-13,15-16H,3-7,10H2,1-2H3
InChIKeyFBNXDWGPGDTTLH-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-ethenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 72785032
propan-2-yl N-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-propan-2-ylcarbamate
CID 132263182
tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139549146
tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate
CID 142471426
Butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 142667199
[(6Z)-6-ethenylnona-6,8-dienyl] N-methyl-N-(3-methylidenehexan-2-yl)carbamate
CID 145583042
2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 151639091
pentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 152482207
Ethyl 9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 153977459
propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 154178734
ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate
CID 156654356
tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156708984

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
The IUPAC name of ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate (CID 156904929) is ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate.
What is the SMILES notation for ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
The canonical SMILES for ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate is CCCCCCC1=CC2C=CC=CC1N2C(=O)OCC.
What is the InChIKey of ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
The InChIKey is FBNXDWGPGDTTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-6-7-10-14-13-15-11-8-9-12-16(14)18(15)17(19)20-4-2/h8-9,11-13,15-16H,3-7,10H2,1-2H3.
What are the key properties of ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate is sourced from PubChem (CID 156904929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).