tert-butyl N-(11-bromoundecyl)carbamate

C16H32BrNO2 — CID 22338730

IUPACtert-butyl N-(11-bromoundecyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCBr
InChIInChI=1S/C16H32BrNO2/c1-16(2,3)20-15(19)18-14-12-10-8-6-4-5-7-9-11-13-17/h4-14H2,1-3H3,(H,18,19)
InChIKeyDUEMGHARGAXFIJ-UHFFFAOYSA-N
MW350.34 g/mol
LogP5.42
Rot. Bonds11

About tert-butyl N-(11-bromoundecyl)carbamate

tert-butyl N-(11-bromoundecyl)carbamate (PubChem CID 22338730) has the molecular formula C16H32BrNO2 and a molecular weight of 350.34 g/mol. Its IUPAC name is tert-butyl N-(11-bromoundecyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(11-bromoundecyl)carbamate
PubChem CID22338730
Molecular FormulaC16H32BrNO2
Molecular Weight350.34 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-(11-bromoundecyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCBr
InChIInChI=1S/C16H32BrNO2/c1-16(2,3)20-15(19)18-14-12-10-8-6-4-5-7-9-11-13-17/h4-14H2,1-3H3,(H,18,19)
InChIKeyDUEMGHARGAXFIJ-UHFFFAOYSA-N
XLogP5.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(11-bromoundecyl)carbamate?
The IUPAC name of tert-butyl N-(11-bromoundecyl)carbamate (CID 22338730) is tert-butyl N-(11-bromoundecyl)carbamate.
What is the SMILES notation for tert-butyl N-(11-bromoundecyl)carbamate?
The canonical SMILES for tert-butyl N-(11-bromoundecyl)carbamate is CC(C)(C)OC(=O)NCCCCCCCCCCCBr.
What is the InChIKey of tert-butyl N-(11-bromoundecyl)carbamate?
The InChIKey is DUEMGHARGAXFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32BrNO2/c1-16(2,3)20-15(19)18-14-12-10-8-6-4-5-7-9-11-13-17/h4-14H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-(11-bromoundecyl)carbamate?
tert-butyl N-(11-bromoundecyl)carbamate has a molecular weight of 350.34 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(11-bromoundecyl)carbamate is sourced from PubChem (CID 22338730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).