[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid

C15H26N2O4 — CID 87085909

IUPAC[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid
SMILES[2H]C([2H])=C([2H])C([2H])([2H])[C@]1([2H])N(C(=O)C([2H])([2H])N(C(=O)O)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])OC1([2H])[2H]
InChIInChI=1S/C15H26N2O4/c1-7-8-11-10-21-15(5,6)17(11)12(18)9-16(13(19)20)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,19,20)/t11-/m0/s1/i1D2,2D3,3D3,5D3,6D3,7D,8D2,9D2,10D2,11D
InChIKeyPSUUSRKPNUKYBC-VDKYOFAGSA-N
MW320.52 g/mol
LogP2.30
Rot. Bonds6

About [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid

[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid (PubChem CID 87085909) has the molecular formula C15H26N2O4 and a molecular weight of 320.52 g/mol. Its IUPAC name is [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid
PubChem CID87085909
Molecular FormulaC15H26N2O4
Molecular Weight320.52 g/mol
Exact Mass320.33
IUPAC Name[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid
SMILES[2H]C([2H])=C([2H])C([2H])([2H])[C@]1([2H])N(C(=O)C([2H])([2H])N(C(=O)O)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])OC1([2H])[2H]
InChIInChI=1S/C15H26N2O4/c1-7-8-11-10-21-15(5,6)17(11)12(18)9-16(13(19)20)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,19,20)/t11-/m0/s1/i1D2,2D3,3D3,5D3,6D3,7D,8D2,9D2,10D2,11D
InChIKeyPSUUSRKPNUKYBC-VDKYOFAGSA-N
XLogP2.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
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 [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid (CID 87085909) is [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid is [2H]C([2H])=C([2H])C([2H])([2H])[C@]1([2H])N(C(=O)C([2H])([2H])N(C(=O)O)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])OC1([2H])[2H].
What is the InChIKey of [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid?
The InChIKey is PSUUSRKPNUKYBC-VDKYOFAGSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-7-8-11-10-21-15(5,6)17(11)12(18)9-16(13(19)20)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,19,20)/t11-/m0/s1/i1D2,2D3,3D3,5D3,6D3,7D,8D2,9D2,10D2,11D.
What are the key properties of [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid?
[1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid has a molecular weight of 320.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dideuterio-2-oxo-2-[(4S)-4,5,5-trideuterio-4-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,2-bis(trideuteriomethyl)-1,3-oxazolidin-3-yl]ethyl]-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 87085909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).