tert-butyl N-(4-bromobutyl)carbamate

C9H18BrNO2 — CID 10868765

IUPACtert-butyl N-(4-bromobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKeyGKGFAEREWWZBKY-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-(4-bromobutyl)carbamate

tert-butyl N-(4-bromobutyl)carbamate (PubChem CID 10868765) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl N-(4-bromobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromobutyl)carbamate
PubChem CID10868765
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nametert-butyl N-(4-bromobutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKeyGKGFAEREWWZBKY-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.69
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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Related Compounds

tert-butyl N-(4-aminobutyl)carbamate
CID 4351
tert-Butyl N-(2-bromoethyl)carbamate
CID 4103526
Tert-butyl N-butylcarbamate
CID 4271883
tert-butyl N-(3-bromopropyl)carbamate
CID 4460490
tert-butyl N-(7-bromoheptyl)carbamate
CID 10108474
tert-Butyl (6-bromohexyl)carbamate
CID 16211353
tert-butyl N-(11-bromoundecyl)carbamate
CID 22338730
tert-butyl N-(4-isocyanobutyl)carbamate
CID 55265307
tert-butyl N-(5-bromopentyl)carbamate
CID 4455360
tert-butyl N-(3-bromo-2-fluoro-2-methylpropyl)carbamate
CID 165456444
12-(t-Boc-amino)-1-dodecyl Bromide
CID 4206147
tert-butyl N-(10-bromodecyl)carbamate
CID 4643225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromobutyl)carbamate?
The IUPAC name of tert-butyl N-(4-bromobutyl)carbamate (CID 10868765) is tert-butyl N-(4-bromobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromobutyl)carbamate is CC(C)(C)OC(=O)NCCCCBr.
What is the InChIKey of tert-butyl N-(4-bromobutyl)carbamate?
The InChIKey is GKGFAEREWWZBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(4-bromobutyl)carbamate?
tert-butyl N-(4-bromobutyl)carbamate has a molecular weight of 252.15 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromobutyl)carbamate is sourced from PubChem (CID 10868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).