tert-butyl N-(2-bromopropyl)carbamate

C8H16BrNO2 — CID 14458310

IUPACtert-butyl N-(2-bromopropyl)carbamate
SMILESCC(Br)CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-6(9)5-10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyKHFDEFLMWSUKAS-UHFFFAOYSA-N
MW238.12 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl N-(2-bromopropyl)carbamate

tert-butyl N-(2-bromopropyl)carbamate (PubChem CID 14458310) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is tert-butyl N-(2-bromopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromopropyl)carbamate
PubChem CID14458310
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Nametert-butyl N-(2-bromopropyl)carbamate
SMILESCC(Br)CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-6(9)5-10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyKHFDEFLMWSUKAS-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.29
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-(4-aminobutyl)carbamate
CID 4351
tert-Butyl (3-aminopropyl)carbamate
CID 2735700
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-(4-bromobutyl)carbamate
CID 10868765
tert-butyl N-(7-bromoheptyl)carbamate
CID 10108474
tert-Butyl (6-bromohexyl)carbamate
CID 16211353
tert-butyl N-(5-bromopentyl)carbamate
CID 4455360
tert-butyl N-(3-(methylamino)propyl)carbamate
CID 11309987
tert-butyl N-(3-bromo-2-fluoro-2-methylpropyl)carbamate
CID 165456444
tert-Butyl (4-(methylamino)butyl)carbamate
CID 20709354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromopropyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromopropyl)carbamate (CID 14458310) is tert-butyl N-(2-bromopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromopropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromopropyl)carbamate is CC(Br)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-bromopropyl)carbamate?
The InChIKey is KHFDEFLMWSUKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-6(9)5-10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-(2-bromopropyl)carbamate?
tert-butyl N-(2-bromopropyl)carbamate has a molecular weight of 238.12 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromopropyl)carbamate is sourced from PubChem (CID 14458310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).