(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one

C11H16N2O2 — CID 58225391

IUPAC(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
SMILES[2H]C([2H])([2H])C[C@@H]1C(=O)OC([2H])([2H])[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1/i1D3,6D2
InChIKeyQCHFTSOMWOSFHM-UTRGGCPHSA-N
MW213.29 g/mol
LogP1.16
Rot. Bonds4

About (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one

(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one (PubChem CID 58225391) has the molecular formula C11H16N2O2 and a molecular weight of 213.29 g/mol. Its IUPAC name is (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
PubChem CID58225391
Molecular FormulaC11H16N2O2
Molecular Weight213.29 g/mol
Exact Mass213.15
IUPAC Name(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
SMILES[2H]C([2H])([2H])C[C@@H]1C(=O)OC([2H])([2H])[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1/i1D3,6D2
InChIKeyQCHFTSOMWOSFHM-UTRGGCPHSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-(2,2,2-trideuterioethyl)-4-[[3-(trideuteriomethyl)imidazol-4-yl]methyl]oxolan-2-one
CID 58225327
bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride
CID 69466975
(4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
CID 43834362
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
CID 10285971
(3S,4R)-3,5,5-trideuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915898
(3S,4R)-3-ethyl-4-[[3-(trideuteriomethyl)imidazol-4-yl]methyl]oxolan-2-one
CID 46782755
(3S,4R)-3,4-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225320
4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one
CID 3507408
(3S,4R)-3-deuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915815
(3S,4R)-3,4-dideuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915809
(3S,4R)-3,5,5-trideuterio-4-[dideuterio-[3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-ethyloxolan-2-one
CID 58225437
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one
CID 15021363

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?
The IUPAC name of (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one (CID 58225391) is (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one is [2H]C([2H])([2H])C[C@@H]1C(=O)OC([2H])([2H])[C@@H]1Cc1cncn1C.
What is the InChIKey of (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?
The InChIKey is QCHFTSOMWOSFHM-UTRGGCPHSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1/i1D3,6D2.
What are the key properties of (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?
(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one has a molecular weight of 213.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one is sourced from PubChem (CID 58225391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).