tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate

C13H17NO4 — CID 84804043

IUPACtert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate
SMILESCc1cc(O)c(C=O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H17NO4/c1-8-5-10(9(7-15)11(16)6-8)14-12(17)18-13(2,3)4/h5-7,16H,1-4H3,(H,14,17)
InChIKeyDOHKWKVJQQLWRD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate

tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate (PubChem CID 84804043) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate
PubChem CID84804043
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nametert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate
SMILESCc1cc(O)c(C=O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H17NO4/c1-8-5-10(9(7-15)11(16)6-8)14-12(17)18-13(2,3)4/h5-7,16H,1-4H3,(H,14,17)
InChIKeyDOHKWKVJQQLWRD-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-formyl-3,5-dimethylphenyl)carbamate
CID 84803743
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
CID 84808638
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate (CID 84804043) is tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate is Cc1cc(O)c(C=O)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate?
The InChIKey is DOHKWKVJQQLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-10(9(7-15)11(16)6-8)14-12(17)18-13(2,3)4/h5-7,16H,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate?
tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate has a molecular weight of 251.28 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate is sourced from PubChem (CID 84804043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).