[5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate

C16H25NO3 — CID 154698835

IUPAC[5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate
SMILES[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(N)cc1OC(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3/i4D3,5D3,6D3
InChIKeyNEMQZDZEKFZZJT-ASMGOKTBSA-N
MW288.43 g/mol
LogP4.01
Rot. Bonds1

About [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate

[5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate (PubChem CID 154698835) has the molecular formula C16H25NO3 and a molecular weight of 288.43 g/mol. Its IUPAC name is [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate
PubChem CID154698835
Molecular FormulaC16H25NO3
Molecular Weight288.43 g/mol
Exact Mass288.24
IUPAC Name[5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate
SMILES[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(N)cc1OC(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3/i4D3,5D3,6D3
InChIKeyNEMQZDZEKFZZJT-ASMGOKTBSA-N
XLogP4.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate?
The IUPAC name of [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate (CID 154698835) is [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate.
What is the SMILES notation for [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate?
The canonical SMILES for [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate is [2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(N)cc1OC(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate?
The InChIKey is NEMQZDZEKFZZJT-ASMGOKTBSA-N. The full InChI is InChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3/i4D3,5D3,6D3.
What are the key properties of [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate?
[5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate has a molecular weight of 288.43 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl] methyl carbonate is sourced from PubChem (CID 154698835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).