tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate

C16H24N2O5 — CID 176836274

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
SMILES[2H]c1c([2H])c(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([2H])c([2H])c1O
InChIInChI=1S/C16H24N2O5/c1-15(2,3)22-13(20)17-18(14(21)23-16(4,5)6)11-7-9-12(19)10-8-11/h7-10,19H,1-6H3,(H,17,20)/i7D,8D,9D,10D
InChIKeyLCMPZRWOYMOVEF-ULDPCNCHSA-N
MW328.40 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate (PubChem CID 176836274) has the molecular formula C16H24N2O5 and a molecular weight of 328.40 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
PubChem CID176836274
Molecular FormulaC16H24N2O5
Molecular Weight328.40 g/mol
Exact Mass328.19
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
SMILES[2H]c1c([2H])c(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([2H])c([2H])c1O
InChIInChI=1S/C16H24N2O5/c1-15(2,3)22-13(20)17-18(14(21)23-16(4,5)6)11-7-9-12(19)10-8-11/h7-10,19H,1-6H3,(H,17,20)/i7D,8D,9D,10D
InChIKeyLCMPZRWOYMOVEF-ULDPCNCHSA-N
XLogP3.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
CID 11426954
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139593165
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
CID 68628570
tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87290838
tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15457951
tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 10621187
tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87688867
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 146162860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate (CID 176836274) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate is [2H]c1c([2H])c(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([2H])c([2H])c1O.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate?
The InChIKey is LCMPZRWOYMOVEF-ULDPCNCHSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-15(2,3)22-13(20)17-18(14(21)23-16(4,5)6)11-7-9-12(19)10-8-11/h7-10,19H,1-6H3,(H,17,20)/i7D,8D,9D,10D.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate has a molecular weight of 328.40 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate is sourced from PubChem (CID 176836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).