tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate

C13H17NO5 — CID 84808067

IUPACtert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc(C=O)c1O
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-5-8(7-15)11(16)10(6-9)18-4/h5-7,16H,1-4H3,(H,14,17)
InChIKeyDTIUIECZGWIZPF-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate

tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate (PubChem CID 84808067) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
PubChem CID84808067
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nametert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc(C=O)c1O
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-5-8(7-15)11(16)10(6-9)18-4/h5-7,16H,1-4H3,(H,14,17)
InChIKeyDTIUIECZGWIZPF-UHFFFAOYSA-N
XLogP2.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl N-(4-chloro-3-fluoro-5-formylphenyl)carbamate
CID 84810125
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(4-formyl-2-hydroxy-6-methoxyphenyl)carbamate
CID 84808060
tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate
CID 84811583
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
CID 159677446
5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
CID 159312123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate (CID 84808067) is tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate is COc1cc(NC(=O)OC(C)(C)C)cc(C=O)c1O.
What is the InChIKey of tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate?
The InChIKey is DTIUIECZGWIZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-5-8(7-15)11(16)10(6-9)18-4/h5-7,16H,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate?
tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate has a molecular weight of 267.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate is sourced from PubChem (CID 84808067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).