tert-butyl N-(4-formylphenyl)-N-methylcarbamate

C13H17NO3 — CID 58592072

IUPACtert-butyl N-(4-formylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14(4)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3
InChIKeyFVFMKIIPSLKNFS-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl N-(4-formylphenyl)-N-methylcarbamate

tert-butyl N-(4-formylphenyl)-N-methylcarbamate (PubChem CID 58592072) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl N-(4-formylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-formylphenyl)-N-methylcarbamate
PubChem CID58592072
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl N-(4-formylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14(4)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3
InChIKeyFVFMKIIPSLKNFS-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
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)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-formylphenyl)-N-methylcarbamate (CID 58592072) is tert-butyl N-(4-formylphenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-formylphenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-formylphenyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(C=O)cc1.
What is the InChIKey of tert-butyl N-(4-formylphenyl)-N-methylcarbamate?
The InChIKey is FVFMKIIPSLKNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14(4)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3.
What are the key properties of tert-butyl N-(4-formylphenyl)-N-methylcarbamate?
tert-butyl N-(4-formylphenyl)-N-methylcarbamate has a molecular weight of 235.28 g/mol, XLogP of 2.87, 2 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)-N-methylcarbamate is sourced from PubChem (CID 58592072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).