(1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid

C6H11NO3 — CID 87380768

IUPAC(1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid
SMILES[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])N(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C6H11NO3/c1-7(6(9)10)4-2-3-5-8/h5H,2-4H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D,5D
InChIKeyXAWLOHXVFDUJRP-DOEGJCFJSA-N
MW154.21 g/mol
LogP0.58
Rot. Bonds5

About (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid

(1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid (PubChem CID 87380768) has the molecular formula C6H11NO3 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid.

Molecular Properties

Compound Name(1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid
PubChem CID87380768
Molecular FormulaC6H11NO3
Molecular Weight154.21 g/mol
Exact Mass154.13
IUPAC Name(1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid
SMILES[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])N(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C6H11NO3/c1-7(6(9)10)4-2-3-5-8/h5H,2-4H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D,5D
InChIKeyXAWLOHXVFDUJRP-DOEGJCFJSA-N
XLogP0.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid?
The IUPAC name of (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid (CID 87380768) is (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid.
What is the SMILES notation for (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid?
The canonical SMILES for (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid is [2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])N(C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid?
The InChIKey is XAWLOHXVFDUJRP-DOEGJCFJSA-N. The full InChI is InChI=1S/C6H11NO3/c1-7(6(9)10)4-2-3-5-8/h5H,2-4H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D,5D.
What are the key properties of (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid?
(1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid has a molecular weight of 154.21 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,4-hexadeuterio-4-oxobutyl)-(trideuteriomethyl)carbamic acid is sourced from PubChem (CID 87380768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).