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

C17H29NO4 — CID 171973134

IUPACtert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(19)18-14-9-13(7-5-6-8-20-4)10-15(18)12-21-11-14/h9,14-15H,5-8,10-12H2,1-4H3
InChIKeyPPPYLNLLKBWEOM-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.14
Rot. Bonds5

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

tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171973134) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171973134
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(19)18-14-9-13(7-5-6-8-20-4)10-15(18)12-21-11-14/h9,14-15H,5-8,10-12H2,1-4H3
InChIKeyPPPYLNLLKBWEOM-UHFFFAOYSA-N
XLogP3.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-hydroxy-2-morpholin-4-ylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162411723
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 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171974260
9-Azabicyclo[3.3.1]non-2-ene-9-carboxylic acid, 6-(acetyloxy)-, ethyl ester, endo-
CID 592333
Tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 121307888
Tert-butyl 3-methyl-2-(4-methylpent-4-enyl)morpholine-4-carboxylate
CID 123651244
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 (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane
CID 145323999
tert-butyl (3R)-3-[(E)-8-acetamidooct-3-en-4-yl]morpholine-4-carboxylate
CID 170018143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171973134) is tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is COCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is PPPYLNLLKBWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-17(2,3)22-16(19)18-14-9-13(7-5-6-8-20-4)10-15(18)12-21-11-14/h9,14-15H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171973134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).