tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate

C14H19NO3 — CID 23586366

IUPACtert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(C=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15(4)9-11-5-7-12(10-16)8-6-11/h5-8,10H,9H2,1-4H3
InChIKeyQUQYGPHZIXCARJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate

tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate (PubChem CID 23586366) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate
PubChem CID23586366
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(C=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15(4)9-11-5-7-12(10-16)8-6-11/h5-8,10H,9H2,1-4H3
InChIKeyQUQYGPHZIXCARJ-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-formylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate (CID 23586366) is tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate is CN(Cc1ccc(C=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate?
The InChIKey is QUQYGPHZIXCARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15(4)9-11-5-7-12(10-16)8-6-11/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate has a molecular weight of 249.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-formylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 23586366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).