tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate

C9H16BrNO3 — CID 104700650

IUPACtert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate
SMILESCN(CC(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16BrNO3/c1-9(2,3)14-8(13)11(4)6-7(12)5-10/h5-6H2,1-4H3
InChIKeyQUBFAUMGJGGUOT-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate

tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate (PubChem CID 104700650) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate
PubChem CID104700650
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Nametert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate
SMILESCN(CC(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16BrNO3/c1-9(2,3)14-8(13)11(4)6-7(12)5-10/h5-6H2,1-4H3
InChIKeyQUBFAUMGJGGUOT-UHFFFAOYSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate (CID 104700650) is tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate is CN(CC(=O)CBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate?
The InChIKey is QUBFAUMGJGGUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-9(2,3)14-8(13)11(4)6-7(12)5-10/h5-6H2,1-4H3.
What are the key properties of tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate?
tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate has a molecular weight of 266.13 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate is sourced from PubChem (CID 104700650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).