tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate

C14H28BrNO2 — CID 166705207

IUPACtert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate
SMILESCC(C)(Br)CC(C)(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28BrNO2/c1-12(2,3)18-11(17)16-9-8-13(4,5)10-14(6,7)15/h8-10H2,1-7H3,(H,16,17)
InChIKeyVIPKYNIKWNMXIV-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate

tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate (PubChem CID 166705207) has the molecular formula C14H28BrNO2 and a molecular weight of 322.29 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate
PubChem CID166705207
Molecular FormulaC14H28BrNO2
Molecular Weight322.29 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate
SMILESCC(C)(Br)CC(C)(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28BrNO2/c1-12(2,3)18-11(17)16-9-8-13(4,5)10-14(6,7)15/h8-10H2,1-7H3,(H,16,17)
InChIKeyVIPKYNIKWNMXIV-UHFFFAOYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
tert-butyl N-[2-(2-bromoprop-2-enylamino)ethyl]carbamate
CID 115614738
tert-butyl N-(5-amino-4,4-dimethylpentyl)carbamate
CID 72943143
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate (CID 166705207) is tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate is CC(C)(Br)CC(C)(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate?
The InChIKey is VIPKYNIKWNMXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO2/c1-12(2,3)18-11(17)16-9-8-13(4,5)10-14(6,7)15/h8-10H2,1-7H3,(H,16,17).
What are the key properties of tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate?
tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate has a molecular weight of 322.29 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate is sourced from PubChem (CID 166705207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).