tert-butyl 7-nonyl-azacyclododecane-1-carboxylate

C25H49NO2 — CID 139299125

IUPACtert-butyl 7-nonyl-azacyclododecane-1-carboxylate
SMILESCCCCCCCCCC1CCCCCN(C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C25H49NO2/c1-5-6-7-8-9-10-13-18-23-19-14-11-16-21-26(22-17-12-15-20-23)24(27)28-25(2,3)4/h23H,5-22H2,1-4H3
InChIKeyFSGVNQRAAPMXTR-UHFFFAOYSA-N
MW395.67 g/mol
LogP8.11
Rot. Bonds8

About tert-butyl 7-nonyl-azacyclododecane-1-carboxylate

tert-butyl 7-nonyl-azacyclododecane-1-carboxylate (PubChem CID 139299125) has the molecular formula C25H49NO2 and a molecular weight of 395.67 g/mol. Its IUPAC name is tert-butyl 7-nonyl-azacyclododecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-nonyl-azacyclododecane-1-carboxylate
PubChem CID139299125
Molecular FormulaC25H49NO2
Molecular Weight395.67 g/mol
Exact Mass395.38
IUPAC Nametert-butyl 7-nonyl-azacyclododecane-1-carboxylate
SMILESCCCCCCCCCC1CCCCCN(C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C25H49NO2/c1-5-6-7-8-9-10-13-18-23-19-14-11-16-21-26(22-17-12-15-20-23)24(27)28-25(2,3)4/h23H,5-22H2,1-4H3
InChIKeyFSGVNQRAAPMXTR-UHFFFAOYSA-N
XLogP8.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.67
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
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tert-butyl 3-pentanoylpiperidine-1-carboxylate
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tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-nonyl-azacyclododecane-1-carboxylate?
The IUPAC name of tert-butyl 7-nonyl-azacyclododecane-1-carboxylate (CID 139299125) is tert-butyl 7-nonyl-azacyclododecane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-nonyl-azacyclododecane-1-carboxylate?
The canonical SMILES for tert-butyl 7-nonyl-azacyclododecane-1-carboxylate is CCCCCCCCCC1CCCCCN(C(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl 7-nonyl-azacyclododecane-1-carboxylate?
The InChIKey is FSGVNQRAAPMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO2/c1-5-6-7-8-9-10-13-18-23-19-14-11-16-21-26(22-17-12-15-20-23)24(27)28-25(2,3)4/h23H,5-22H2,1-4H3.
What are the key properties of tert-butyl 7-nonyl-azacyclododecane-1-carboxylate?
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate has a molecular weight of 395.67 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-nonyl-azacyclododecane-1-carboxylate is sourced from PubChem (CID 139299125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).