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

C8H14BrNO3 — CID 53439192

IUPACtert-butyl N-(3-bromo-2-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CBr
InChIInChI=1S/C8H14BrNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12)
InChIKeyQMFDGMKSRTZSPP-UHFFFAOYSA-N
MW252.11 g/mol
LogP1.48
Rot. Bonds3

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

tert-butyl N-(3-bromo-2-oxopropyl)carbamate (PubChem CID 53439192) has the molecular formula C8H14BrNO3 and a molecular weight of 252.11 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-2-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-2-oxopropyl)carbamate
PubChem CID53439192
Molecular FormulaC8H14BrNO3
Molecular Weight252.11 g/mol
Exact Mass251.02
IUPAC Nametert-butyl N-(3-bromo-2-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CBr
InChIInChI=1S/C8H14BrNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12)
InChIKeyQMFDGMKSRTZSPP-UHFFFAOYSA-N
XLogP1.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-(3,3-difluoro-2-oxopropyl)carbamate
CID 105462603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-2-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-2-oxopropyl)carbamate (CID 53439192) is tert-butyl N-(3-bromo-2-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-2-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-2-oxopropyl)carbamate is CC(C)(C)OC(=O)NCC(=O)CBr.
What is the InChIKey of tert-butyl N-(3-bromo-2-oxopropyl)carbamate?
The InChIKey is QMFDGMKSRTZSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12).
What are the key properties of tert-butyl N-(3-bromo-2-oxopropyl)carbamate?
tert-butyl N-(3-bromo-2-oxopropyl)carbamate has a molecular weight of 252.11 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-2-oxopropyl)carbamate is sourced from PubChem (CID 53439192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).