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

C11H16N2O2 — CID 52915929

IUPAC(3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
SMILES[2H]c1nc([2H])n(C)c1C([2H])([2H])[C@]1([2H])[C@H](CC)C(=O)OC1([2H])[2H]
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/i4D2,5D,6D2,7D,8D
InChIKeyQCHFTSOMWOSFHM-JMXLNXBMSA-N
MW215.30 g/mol
LogP1.16
Rot. Bonds3

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

(3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one (PubChem CID 52915929) has the molecular formula C11H16N2O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
PubChem CID52915929
Molecular FormulaC11H16N2O2
Molecular Weight215.30 g/mol
Exact Mass215.17
IUPAC Name(3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
SMILES[2H]c1nc([2H])n(C)c1C([2H])([2H])[C@]1([2H])[C@H](CC)C(=O)OC1([2H])[2H]
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/i4D2,5D,6D2,7D,8D
InChIKeyQCHFTSOMWOSFHM-JMXLNXBMSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
CID 52915913
(3S,4R)-4-[dideuterio-[2,5-dideuterio-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915797
(3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225399
(3S,4R)-3-deuterio-4-[dideuterio-[2,5-dideuterio-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
CID 52915795
(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)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225391
(3S,4R)-3,5,5-trideuterio-4-[dideuterio-[3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-ethyloxolan-2-one
CID 58225437
(3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
CID 58225342
(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-deuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915815
(4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
CID 43834362
bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride
CID 69466975

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
The IUPAC name of (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one (CID 52915929) is (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one.
What is the SMILES notation for (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
The canonical SMILES for (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one is [2H]c1nc([2H])n(C)c1C([2H])([2H])[C@]1([2H])[C@H](CC)C(=O)OC1([2H])[2H].
What is the InChIKey of (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
The InChIKey is QCHFTSOMWOSFHM-JMXLNXBMSA-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/i4D2,5D,6D2,7D,8D.
What are the key properties of (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
(3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one has a molecular weight of 215.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one is sourced from PubChem (CID 52915929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).