tert-butyl N-(3-bromoprop-2-ynyl)carbamate

C8H12BrNO2 — CID 118703492

IUPACtert-butyl N-(3-bromoprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CBr
InChIInChI=1S/C8H12BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h6H2,1-3H3,(H,10,11)
InChIKeyQOXBTVNMYIHJJR-UHFFFAOYSA-N
MW234.09 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl N-(3-bromoprop-2-ynyl)carbamate

tert-butyl N-(3-bromoprop-2-ynyl)carbamate (PubChem CID 118703492) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is tert-butyl N-(3-bromoprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromoprop-2-ynyl)carbamate
PubChem CID118703492
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Nametert-butyl N-(3-bromoprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CBr
InChIInChI=1S/C8H12BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h6H2,1-3H3,(H,10,11)
InChIKeyQOXBTVNMYIHJJR-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromoprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromoprop-2-ynyl)carbamate (CID 118703492) is tert-butyl N-(3-bromoprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromoprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromoprop-2-ynyl)carbamate is CC(C)(C)OC(=O)NCC#CBr.
What is the InChIKey of tert-butyl N-(3-bromoprop-2-ynyl)carbamate?
The InChIKey is QOXBTVNMYIHJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h6H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(3-bromoprop-2-ynyl)carbamate?
tert-butyl N-(3-bromoprop-2-ynyl)carbamate has a molecular weight of 234.09 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromoprop-2-ynyl)carbamate is sourced from PubChem (CID 118703492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).