tert-butyl N-(4-formyl-3-methylphenyl)carbamate

C13H17NO3 — CID 84797413

IUPACtert-butyl N-(4-formyl-3-methylphenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C13H17NO3/c1-9-7-11(6-5-10(9)8-15)14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16)
InChIKeyFAJSXEXUVLWEOO-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl N-(4-formyl-3-methylphenyl)carbamate

tert-butyl N-(4-formyl-3-methylphenyl)carbamate (PubChem CID 84797413) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl N-(4-formyl-3-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-formyl-3-methylphenyl)carbamate
PubChem CID84797413
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl N-(4-formyl-3-methylphenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C13H17NO3/c1-9-7-11(6-5-10(9)8-15)14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16)
InChIKeyFAJSXEXUVLWEOO-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
CID 164562081
CID 164562081
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
CID 15539053
tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
CID 12067432
tert-butyl N-(3-methyl-2H-indazol-5-yl)carbamate
CID 22567266
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 165145128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-formyl-3-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-formyl-3-methylphenyl)carbamate (CID 84797413) is tert-butyl N-(4-formyl-3-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-formyl-3-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-formyl-3-methylphenyl)carbamate is Cc1cc(NC(=O)OC(C)(C)C)ccc1C=O.
What is the InChIKey of tert-butyl N-(4-formyl-3-methylphenyl)carbamate?
The InChIKey is FAJSXEXUVLWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-11(6-5-10(9)8-15)14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-(4-formyl-3-methylphenyl)carbamate?
tert-butyl N-(4-formyl-3-methylphenyl)carbamate has a molecular weight of 235.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-formyl-3-methylphenyl)carbamate is sourced from PubChem (CID 84797413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).