tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate

C15H18BrN3O5 — CID 171782257

IUPACtert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate
SMILESCC(=O)C(Br)C(=O)Nc1occ(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H18BrN3O5/c1-8(20)11(16)12(21)18-13-9(6-17)10(7-23-13)19(5)14(22)24-15(2,3)4/h7,11H,1-5H3,(H,18,21)
InChIKeyZSRIKLWQAMLSOS-UHFFFAOYSA-N
MW400.23 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate

tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate (PubChem CID 171782257) has the molecular formula C15H18BrN3O5 and a molecular weight of 400.23 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate
PubChem CID171782257
Molecular FormulaC15H18BrN3O5
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Nametert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate
SMILESCC(=O)C(Br)C(=O)Nc1occ(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H18BrN3O5/c1-8(20)11(16)12(21)18-13-9(6-17)10(7-23-13)19(5)14(22)24-15(2,3)4/h7,11H,1-5H3,(H,18,21)
InChIKeyZSRIKLWQAMLSOS-UHFFFAOYSA-N
XLogP2.81
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2-(propylamino)furan-3-carbonitrile
CID 141120274
tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate
CID 171782254
tert-butyl N-(5-amino-4-cyanofuran-3-yl)-N-methylcarbamate
CID 175571728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate (CID 171782257) is tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate is CC(=O)C(Br)C(=O)Nc1occ(N(C)C(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate?
The InChIKey is ZSRIKLWQAMLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O5/c1-8(20)11(16)12(21)18-13-9(6-17)10(7-23-13)19(5)14(22)24-15(2,3)4/h7,11H,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate?
tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate has a molecular weight of 400.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate is sourced from PubChem (CID 171782257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).