tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate

C17H19NO4 — CID 156536295

IUPACtert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-c2ccc(C=O)o2)c1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18(4)13-7-5-6-12(10-13)15-9-8-14(11-19)21-15/h5-11H,1-4H3
InChIKeyGTUAKUNUGKXKRH-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate

tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate (PubChem CID 156536295) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate
PubChem CID156536295
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-c2ccc(C=O)o2)c1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18(4)13-7-5-6-12(10-13)15-9-8-14(11-19)21-15/h5-11H,1-4H3
InChIKeyGTUAKUNUGKXKRH-UHFFFAOYSA-N
XLogP4.13
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate (CID 156536295) is tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cccc(-c2ccc(C=O)o2)c1.
What is the InChIKey of tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate?
The InChIKey is GTUAKUNUGKXKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18(4)13-7-5-6-12(10-13)15-9-8-14(11-19)21-15/h5-11H,1-4H3.
What are the key properties of tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate?
tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate has a molecular weight of 301.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 156536295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).