diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate

C12H14BrNO6 — CID 106855266

IUPACdiethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccoc1Br)C(=O)OCC
InChIInChI=1S/C12H14BrNO6/c1-3-18-11(16)8(12(17)19-4-2)14-10(15)7-5-6-20-9(7)13/h5-6,8H,3-4H2,1-2H3,(H,14,15)
InChIKeyOKIVQUWJHLCIRL-UHFFFAOYSA-N
MW348.15 g/mol
LogP1.27
Rot. Bonds6

About diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate

diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate (PubChem CID 106855266) has the molecular formula C12H14BrNO6 and a molecular weight of 348.15 g/mol. Its IUPAC name is diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate
PubChem CID106855266
Molecular FormulaC12H14BrNO6
Molecular Weight348.15 g/mol
Exact Mass347.00
IUPAC Namediethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccoc1Br)C(=O)OCC
InChIInChI=1S/C12H14BrNO6/c1-3-18-11(16)8(12(17)19-4-2)14-10(15)7-5-6-20-9(7)13/h5-6,8H,3-4H2,1-2H3,(H,14,15)
InChIKeyOKIVQUWJHLCIRL-UHFFFAOYSA-N
XLogP1.27
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(1-bromopropan-2-yl)furan-3-carboxamide
CID 106856150
2-bromo-N-[(2R)-1-hydroxypropan-2-yl]furan-3-carboxamide
CID 106854999
2-bromo-N-(1-bromo-3-methylbutan-2-yl)furan-3-carboxamide
CID 106856169
2-bromo-N-(4-chlorobutan-2-yl)furan-3-carboxamide
CID 106856184
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
2-bromo-N-(5-bromopentan-2-yl)furan-3-carboxamide
CID 106856170
(2S)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851140
(2R)-2-[(2-bromofuran-3-carbonyl)amino]-3-methylbutanoic acid
CID 106851080
(2R)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851139
2-bromo-N-(5-chloropentan-2-yl)furan-3-carboxamide
CID 106856137
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)furan-3-carboxamide
CID 106899013

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate (CID 106855266) is diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1ccoc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate?
The InChIKey is OKIVQUWJHLCIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6/c1-3-18-11(16)8(12(17)19-4-2)14-10(15)7-5-6-20-9(7)13/h5-6,8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate?
diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate has a molecular weight of 348.15 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate is sourced from PubChem (CID 106855266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).