tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C16H26FNO3 — CID 171974260

IUPACtert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCF)CC1COC2
InChIInChI=1S/C16H26FNO3/c1-16(2,3)21-15(19)18-13-8-12(6-4-5-7-17)9-14(18)11-20-10-13/h8,13-14H,4-7,9-11H2,1-3H3
InChIKeyDIFYCGFLNDZBCJ-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171974260) has the molecular formula C16H26FNO3 and a molecular weight of 299.39 g/mol. Its IUPAC name is tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171974260
Molecular FormulaC16H26FNO3
Molecular Weight299.39 g/mol
Exact Mass299.19
IUPAC Nametert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCF)CC1COC2
InChIInChI=1S/C16H26FNO3/c1-16(2,3)21-15(19)18-13-8-12(6-4-5-7-17)9-14(18)11-20-10-13/h8,13-14H,4-7,9-11H2,1-3H3
InChIKeyDIFYCGFLNDZBCJ-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973080
Tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973081
Tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973108
Tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973109
Tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973123
Tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171974279
tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
CID 144754819
Tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate
CID 106654852
tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate
CID 145324000
Tert-butyl 7-prop-2-enylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951415
Tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951439
Tert-butyl 7-(3-methoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171974260) is tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCCF)CC1COC2.
What is the InChIKey of tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is DIFYCGFLNDZBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO3/c1-16(2,3)21-15(19)18-13-8-12(6-4-5-7-17)9-14(18)11-20-10-13/h8,13-14H,4-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 299.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171974260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).