tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C21H37NO3 — CID 171970852

IUPACtert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-17-13-18-15-24-16-19(14-17)22(18)20(23)25-21(2,3)4/h13,18-19H,5-12,14-16H2,1-4H3
InChIKeyUCZKQHCHHHGCJW-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.46
Rot. Bonds8

About tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970852) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970852
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-17-13-18-15-24-16-19(14-17)22(18)20(23)25-21(2,3)4/h13,18-19H,5-12,14-16H2,1-4H3
InChIKeyUCZKQHCHHHGCJW-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.46
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 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
7-Dodecyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973119
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 (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate
CID 164586391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970852) is tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is UCZKQHCHHHGCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-17-13-18-15-24-16-19(14-17)22(18)20(23)25-21(2,3)4/h13,18-19H,5-12,14-16H2,1-4H3.
What are the key properties of tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).