tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate

C7H13NO3 — CID 59142304

IUPACtert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate
SMILES[2H]C(=O)C([2H])([2H])NC(=O)OC(C)(C)C
InChIInChI=1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)/i4D2,5D
InChIKeyACNRTYKOPZDRCO-AFBAWBIXSA-N
MW162.20 g/mol
LogP0.71
Rot. Bonds2

About tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate

tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate (PubChem CID 59142304) has the molecular formula C7H13NO3 and a molecular weight of 162.20 g/mol. Its IUPAC name is tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate
PubChem CID59142304
Molecular FormulaC7H13NO3
Molecular Weight162.20 g/mol
Exact Mass162.11
IUPAC Nametert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate
SMILES[2H]C(=O)C([2H])([2H])NC(=O)OC(C)(C)C
InChIInChI=1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)/i4D2,5D
InChIKeyACNRTYKOPZDRCO-AFBAWBIXSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate (CID 59142304) is tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate is [2H]C(=O)C([2H])([2H])NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate?
The InChIKey is ACNRTYKOPZDRCO-AFBAWBIXSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)/i4D2,5D.
What are the key properties of tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate?
tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate has a molecular weight of 162.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate is sourced from PubChem (CID 59142304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).