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

C15H21NO4 — CID 84811583

IUPACtert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate
SMILESCC(C)c1cc(C=O)c(O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-9(2)10-6-11(8-17)13(18)12(7-10)16-14(19)20-15(3,4)5/h6-9,18H,1-5H3,(H,16,19)
InChIKeyKBTYYYYUDPZSFG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.68
Rot. Bonds3

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

tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate (PubChem CID 84811583) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate
PubChem CID84811583
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate
SMILESCC(C)c1cc(C=O)c(O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-9(2)10-6-11(8-17)13(18)12(7-10)16-14(19)20-15(3,4)5/h6-9,18H,1-5H3,(H,16,19)
InChIKeyKBTYYYYUDPZSFG-UHFFFAOYSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
CID 84808067
tert-butyl N-[5-(1-aminoethyl)-2,3-dimethylphenyl]carbamate
CID 117110963
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
CID 84808638
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
CID 130115138
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 84811557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate (CID 84811583) is tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate is CC(C)c1cc(C=O)c(O)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate?
The InChIKey is KBTYYYYUDPZSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)10-6-11(8-17)13(18)12(7-10)16-14(19)20-15(3,4)5/h6-9,18H,1-5H3,(H,16,19).
What are the key properties of tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate?
tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate has a molecular weight of 279.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 84811583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).