deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid

C11H18N2O4 — CID 88921526

IUPACdeuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid
SMILES[2H]C(=C)C([2H])([2H])[C@]1([2H])N(C(=O)C([2H])([2H])N([2H])C(=O)O)C(C)(C)OC1([2H])[2H]
InChIInChI=1S/C11H18N2O4/c1-4-5-8-7-17-11(2,3)13(8)9(14)6-12-10(15)16/h4,8,12H,1,5-7H2,2-3H3,(H,15,16)/t8-/m0/s1/i4D,5D2,6D2,7D2,8D/hD
InChIKeyJFYXPMQGBJEWLR-WRTVHTIFSA-N
MW251.33 g/mol
LogP0.79
Rot. Bonds4

About deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid

deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid (PubChem CID 88921526) has the molecular formula C11H18N2O4 and a molecular weight of 251.33 g/mol. Its IUPAC name is deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Namedeuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid
PubChem CID88921526
Molecular FormulaC11H18N2O4
Molecular Weight251.33 g/mol
Exact Mass251.18
IUPAC Namedeuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid
SMILES[2H]C(=C)C([2H])([2H])[C@]1([2H])N(C(=O)C([2H])([2H])N([2H])C(=O)O)C(C)(C)OC1([2H])[2H]
InChIInChI=1S/C11H18N2O4/c1-4-5-8-7-17-11(2,3)13(8)9(14)6-12-10(15)16/h4,8,12H,1,5-7H2,2-3H3,(H,15,16)/t8-/m0/s1/i4D,5D2,6D2,7D2,8D/hD
InChIKeyJFYXPMQGBJEWLR-WRTVHTIFSA-N
XLogP0.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid?
The IUPAC name of deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid (CID 88921526) is deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid.
What is the SMILES notation for deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid?
The canonical SMILES for deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid is [2H]C(=C)C([2H])([2H])[C@]1([2H])N(C(=O)C([2H])([2H])N([2H])C(=O)O)C(C)(C)OC1([2H])[2H].
What is the InChIKey of deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid?
The InChIKey is JFYXPMQGBJEWLR-WRTVHTIFSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-5-8-7-17-11(2,3)13(8)9(14)6-12-10(15)16/h4,8,12H,1,5-7H2,2-3H3,(H,15,16)/t8-/m0/s1/i4D,5D2,6D2,7D2,8D/hD.
What are the key properties of deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid?
deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid has a molecular weight of 251.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-2,2-dimethyl-4-(1,1,2-trideuterioprop-2-enyl)-1,3-oxazolidin-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 88921526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).