ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate

C13H15Br2NO3 — CID 22066221

IUPACethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)C(=O)C(Br)Br
InChIInChI=1S/C13H15Br2NO3/c1-2-19-13(18)16-10(11(17)12(14)15)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,16,18)
InChIKeyGUKUPBRDEHAZPE-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.03
Rot. Bonds6

About ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate

ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate (PubChem CID 22066221) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
PubChem CID22066221
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Nameethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)C(=O)C(Br)Br
InChIInChI=1S/C13H15Br2NO3/c1-2-19-13(18)16-10(11(17)12(14)15)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,16,18)
InChIKeyGUKUPBRDEHAZPE-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.03
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

ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid
CID 142022989
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate?
The IUPAC name of ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate (CID 22066221) is ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate?
The canonical SMILES for ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate is CCOC(=O)NC(Cc1ccccc1)C(=O)C(Br)Br.
What is the InChIKey of ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate?
The InChIKey is GUKUPBRDEHAZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-2-19-13(18)16-10(11(17)12(14)15)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,16,18).
What are the key properties of ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate?
ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate has a molecular weight of 393.08 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate is sourced from PubChem (CID 22066221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).