(4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one

C7H13NO3 — CID 140622903

IUPAC(4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one
SMILES[2H]C([2H])([2H])C(O)(C[C@H]1COC(=O)N1)C([2H])([2H])[2H]
InChIInChI=1S/C7H13NO3/c1-7(2,10)3-5-4-11-6(9)8-5/h5,10H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3,2D3
InChIKeyMSMRBAAKNCMHAE-OCYFLWLCSA-N
MW165.22 g/mol
LogP0.26
Rot. Bonds4

About (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one

(4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one (PubChem CID 140622903) has the molecular formula C7H13NO3 and a molecular weight of 165.22 g/mol. Its IUPAC name is (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one
PubChem CID140622903
Molecular FormulaC7H13NO3
Molecular Weight165.22 g/mol
Exact Mass165.13
IUPAC Name(4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one
SMILES[2H]C([2H])([2H])C(O)(C[C@H]1COC(=O)N1)C([2H])([2H])[2H]
InChIInChI=1S/C7H13NO3/c1-7(2,10)3-5-4-11-6(9)8-5/h5,10H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3,2D3
InChIKeyMSMRBAAKNCMHAE-OCYFLWLCSA-N
XLogP0.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one (CID 140622903) is (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one is [2H]C([2H])([2H])C(O)(C[C@H]1COC(=O)N1)C([2H])([2H])[2H].
What is the InChIKey of (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one?
The InChIKey is MSMRBAAKNCMHAE-OCYFLWLCSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2,10)3-5-4-11-6(9)8-5/h5,10H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3,2D3.
What are the key properties of (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one?
(4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one has a molecular weight of 165.22 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 140622903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).