tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate

C15H21NO5 — CID 12067432

IUPACtert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
SMILESCCOCOc1ccc(NC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C15H21NO5/c1-5-19-10-20-13-7-6-12(8-11(13)9-17)16-14(18)21-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18)
InChIKeyAKAUQRYQUXGXMA-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate

tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate (PubChem CID 12067432) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
PubChem CID12067432
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nametert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
SMILESCCOCOc1ccc(NC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C15H21NO5/c1-5-19-10-20-13-7-6-12(8-11(13)9-17)16-14(18)21-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18)
InChIKeyAKAUQRYQUXGXMA-UHFFFAOYSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 15553237
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
CID 15539053
tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
CID 84808067
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate (CID 12067432) is tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate is CCOCOc1ccc(NC(=O)OC(C)(C)C)cc1C=O.
What is the InChIKey of tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate?
The InChIKey is AKAUQRYQUXGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-19-10-20-13-7-6-12(8-11(13)9-17)16-14(18)21-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate?
tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate is sourced from PubChem (CID 12067432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).