tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate

C24H32N2O6 — CID 160681330

IUPACtert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C=O.CC(C)(C)OC(=O)Nc1ccccc1CO
InChIInChI=1S/C12H17NO3.C12H15NO3/c2*1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h4-7,14H,8H2,1-3H3,(H,13,15);4-8H,1-3H3,(H,13,15)
InChIKeyROEKRVRNZLVVII-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate

tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate (PubChem CID 160681330) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
PubChem CID160681330
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nametert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C=O.CC(C)(C)OC(=O)Nc1ccccc1CO
InChIInChI=1S/C12H17NO3.C12H15NO3/c2*1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h4-7,14H,8H2,1-3H3,(H,13,15);4-8H,1-3H3,(H,13,15)
InChIKeyROEKRVRNZLVVII-UHFFFAOYSA-N
XLogP5.37
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(Z)-2-[2-(hydroxymethyl)phenyl]ethenyl]phenyl]carbamate
CID 134839697
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate
CID 131747329
tert-butyl N-[2-[(2,2-dimethylpropylamino)methyl]phenyl]carbamate
CID 71729413
tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate
CID 169494610
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 154704341
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate (CID 160681330) is tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1C=O.CC(C)(C)OC(=O)Nc1ccccc1CO.
What is the InChIKey of tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate?
The InChIKey is ROEKRVRNZLVVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C12H15NO3/c2*1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h4-7,14H,8H2,1-3H3,(H,13,15);4-8H,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate?
tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate has a molecular weight of 444.53 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 160681330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).