tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C20H25N3O6 — CID 10621187

IUPACtert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1=C(N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N3O6/c1-19(2,3)28-17(26)22-23(18(27)29-20(4,5)6)14-13(21)15(24)11-9-7-8-10-12(11)16(14)25/h7-10H,21H2,1-6H3,(H,22,26)
InChIKeyVBCXFTWZWGPEQJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 10621187) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID10621187
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Nametert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1=C(N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N3O6/c1-19(2,3)28-17(26)22-23(18(27)29-20(4,5)6)14-13(21)15(24)11-9-7-8-10-12(11)16(14)25/h7-10H,21H2,1-6H3,(H,22,26)
InChIKeyVBCXFTWZWGPEQJ-UHFFFAOYSA-N
XLogP2.91
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
CID 68628570
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 102034653
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 134960024
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
CID 68906286
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
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-quinoxalin-6-ylcarbamate
CID 155304905
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 10621187) is tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1=C(N)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is VBCXFTWZWGPEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-19(2,3)28-17(26)22-23(18(27)29-20(4,5)6)14-13(21)15(24)11-9-7-8-10-12(11)16(14)25/h7-10H,21H2,1-6H3,(H,22,26).
What are the key properties of tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 403.44 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 10621187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).