tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate

C15H19N3O5 — CID 171782254

IUPACtert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate
SMILESCC(=O)CC(=O)Nc1occ(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H19N3O5/c1-9(19)6-12(20)17-13-10(7-16)11(8-22-13)18(5)14(21)23-15(2,3)4/h8H,6H2,1-5H3,(H,17,20)
InChIKeyFZTQWSQFCOQFJV-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.44
Rot. Bonds4

About tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate

tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate (PubChem CID 171782254) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate
PubChem CID171782254
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate
SMILESCC(=O)CC(=O)Nc1occ(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H19N3O5/c1-9(19)6-12(20)17-13-10(7-16)11(8-22-13)18(5)14(21)23-15(2,3)4/h8H,6H2,1-5H3,(H,17,20)
InChIKeyFZTQWSQFCOQFJV-UHFFFAOYSA-N
XLogP2.44
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.44
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

4-Amino-2-(propylamino)furan-3-carbonitrile
CID 141120274
2-N,2-N,4-N,4-N,3-pentamethylfuran-2,4-diamine
CID 144417232
2-N,4-N,3-trimethylfuran-2,4-diamine
CID 146299904
tert-butyl N-[5-[(2-bromo-3-oxobutanoyl)amino]-4-cyanofuran-3-yl]-N-methylcarbamate
CID 171782257
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-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate (CID 171782254) is tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate is CC(=O)CC(=O)Nc1occ(N(C)C(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate?
The InChIKey is FZTQWSQFCOQFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-9(19)6-12(20)17-13-10(7-16)11(8-22-13)18(5)14(21)23-15(2,3)4/h8H,6H2,1-5H3,(H,17,20).
What are the key properties of tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate?
tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate has a molecular weight of 321.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-cyano-5-(3-oxobutanoylamino)furan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 171782254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).