tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C17H22F2N2O5 — CID 87688867

IUPACtert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(C=O)c(F)c1F
InChIInChI=1S/C17H22F2N2O5/c1-16(2,3)25-14(23)20-21(15(24)26-17(4,5)6)11-8-7-10(9-22)12(18)13(11)19/h7-9H,1-6H3,(H,20,23)
InChIKeySVBPJAZLTHELLQ-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 87688867) has the molecular formula C17H22F2N2O5 and a molecular weight of 372.37 g/mol. Its IUPAC name is tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID87688867
Molecular FormulaC17H22F2N2O5
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Nametert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(C=O)c(F)c1F
InChIInChI=1S/C17H22F2N2O5/c1-16(2,3)25-14(23)20-21(15(24)26-17(4,5)6)11-8-7-10(9-22)12(18)13(11)19/h7-9H,1-6H3,(H,20,23)
InChIKeySVBPJAZLTHELLQ-UHFFFAOYSA-N
XLogP3.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 146162860
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
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-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 132578609
tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87290838
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
CID 176956925
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
CID 160681330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 87688867) is tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(C=O)c(F)c1F.
What is the InChIKey of tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is SVBPJAZLTHELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O5/c1-16(2,3)25-14(23)20-21(15(24)26-17(4,5)6)11-8-7-10(9-22)12(18)13(11)19/h7-9H,1-6H3,(H,20,23).
What are the key properties of tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 372.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 87688867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).