tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate

C13H20Br2N2O4 — CID 10836259

IUPACtert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate
SMILESCN1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C(Br)CCBr)C1=O
InChIInChI=1S/C13H20Br2N2O4/c1-13(2,3)21-11(19)9-7-16(4)12(20)17(9)10(18)8(15)5-6-14/h8-9H,5-7H2,1-4H3/t8?,9-/m0/s1
InChIKeyKWJGGUMPKPYNMJ-GKAPJAKFSA-N
MW428.12 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate

tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate (PubChem CID 10836259) has the molecular formula C13H20Br2N2O4 and a molecular weight of 428.12 g/mol. Its IUPAC name is tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate
PubChem CID10836259
Molecular FormulaC13H20Br2N2O4
Molecular Weight428.12 g/mol
Exact Mass425.98
IUPAC Nametert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate
SMILESCN1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C(Br)CCBr)C1=O
InChIInChI=1S/C13H20Br2N2O4/c1-13(2,3)21-11(19)9-7-16(4)12(20)17(9)10(18)8(15)5-6-14/h8-9H,5-7H2,1-4H3/t8?,9-/m0/s1
InChIKeyKWJGGUMPKPYNMJ-GKAPJAKFSA-N
XLogP2.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.12
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-4-methyl-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxopentan-2-yl]propanedioic acid
CID 11795258
dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate
CID 10573061
tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate
CID 134917741
dimethyl 2-[(2S)-4-methyl-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxopentan-2-yl]propanedioate
CID 10836280
dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate
CID 10504254
tert-butyl (4S)-3-[(2S)-2-(benzylamino)-2-phenylacetyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10949913
tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 14801864
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
CID 178132419
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate?
The IUPAC name of tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate (CID 10836259) is tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate is CN1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C(Br)CCBr)C1=O.
What is the InChIKey of tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate?
The InChIKey is KWJGGUMPKPYNMJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H20Br2N2O4/c1-13(2,3)21-11(19)9-7-16(4)12(20)17(9)10(18)8(15)5-6-14/h8-9H,5-7H2,1-4H3/t8?,9-/m0/s1.
What are the key properties of tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate?
tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate has a molecular weight of 428.12 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 10836259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).