tert-butyl N-(8-azidooctyl)-N-butylcarbamate

C17H34N4O2 — CID 58079640

IUPACtert-butyl N-(8-azidooctyl)-N-butylcarbamate
SMILESCCCCN(CCCCCCCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O2/c1-5-6-14-21(16(22)23-17(2,3)4)15-12-10-8-7-9-11-13-19-20-18/h5-15H2,1-4H3
InChIKeyJDYHKTIUUNGMAA-UHFFFAOYSA-N
MW326.49 g/mol
LogP5.67
Rot. Bonds12

About tert-butyl N-(8-azidooctyl)-N-butylcarbamate

tert-butyl N-(8-azidooctyl)-N-butylcarbamate (PubChem CID 58079640) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-(8-azidooctyl)-N-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(8-azidooctyl)-N-butylcarbamate
PubChem CID58079640
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-(8-azidooctyl)-N-butylcarbamate
SMILESCCCCN(CCCCCCCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O2/c1-5-6-14-21(16(22)23-17(2,3)4)15-12-10-8-7-9-11-13-19-20-18/h5-15H2,1-4H3
InChIKeyJDYHKTIUUNGMAA-UHFFFAOYSA-N
XLogP5.67
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N,N-dipentylcarbamate
CID 65142743
2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 168833005
3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11828789
2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
CID 162489554
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-ethylcarbamate
CID 166715036
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 162489603
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-azidooctyl)-N-butylcarbamate?
The IUPAC name of tert-butyl N-(8-azidooctyl)-N-butylcarbamate (CID 58079640) is tert-butyl N-(8-azidooctyl)-N-butylcarbamate.
What is the SMILES notation for tert-butyl N-(8-azidooctyl)-N-butylcarbamate?
The canonical SMILES for tert-butyl N-(8-azidooctyl)-N-butylcarbamate is CCCCN(CCCCCCCCN=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(8-azidooctyl)-N-butylcarbamate?
The InChIKey is JDYHKTIUUNGMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-5-6-14-21(16(22)23-17(2,3)4)15-12-10-8-7-9-11-13-19-20-18/h5-15H2,1-4H3.
What are the key properties of tert-butyl N-(8-azidooctyl)-N-butylcarbamate?
tert-butyl N-(8-azidooctyl)-N-butylcarbamate has a molecular weight of 326.49 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-azidooctyl)-N-butylcarbamate is sourced from PubChem (CID 58079640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).