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

C12H18N2O2 — CID 58225342

IUPAC(3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
SMILES[2H]c1nc(C)n(C)c1C[C@H]1C([2H])([2H])OC(=O)[C@@]1([2H])CC
InChIInChI=1S/C12H18N2O2/c1-4-11-9(7-16-12(11)15)5-10-6-13-8(2)14(10)3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-/m0/s1/i6D,7D2,11D
InChIKeyGEQJWOJTKFWRQO-SQGCNNSJSA-N
MW226.31 g/mol
LogP1.47
Rot. Bonds3

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

(3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one (PubChem CID 58225342) has the molecular formula C12H18N2O2 and a molecular weight of 226.31 g/mol. Its IUPAC name is (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
PubChem CID58225342
Molecular FormulaC12H18N2O2
Molecular Weight226.31 g/mol
Exact Mass226.16
IUPAC Name(3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
SMILES[2H]c1nc(C)n(C)c1C[C@H]1C([2H])([2H])OC(=O)[C@@]1([2H])CC
InChIInChI=1S/C12H18N2O2/c1-4-11-9(7-16-12(11)15)5-10-6-13-8(2)14(10)3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-/m0/s1/i6D,7D2,11D
InChIKeyGEQJWOJTKFWRQO-SQGCNNSJSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one with MolForge

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Related Compounds

(3S,4R)-3,4,5,5-tetradeuterio-4-[[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
CID 58225280
(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)-3,5,5-trideuterio-4-[(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)oxolan-2-one
CID 52915913
(3S,4R)-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-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915898
(3S,4R)-4,5,5-trideuterio-4-[dideuterio-(2,5-dideuterio-3-methylimidazol-4-yl)methyl]-3-ethyloxolan-2-one
CID 52915929
(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225391
(3S,4R)-3,4-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225320
(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-ethyl-4-[[3-(trideuteriomethyl)imidazol-4-yl]methyl]oxolan-2-one
CID 46782755
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
The IUPAC name of (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one (CID 58225342) is (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one.
What is the SMILES notation for (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
The canonical SMILES for (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one is [2H]c1nc(C)n(C)c1C[C@H]1C([2H])([2H])OC(=O)[C@@]1([2H])CC.
What is the InChIKey of (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
The InChIKey is GEQJWOJTKFWRQO-SQGCNNSJSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-11-9(7-16-12(11)15)5-10-6-13-8(2)14(10)3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-/m0/s1/i6D,7D2,11D.
What are the key properties of (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one?
(3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one has a molecular weight of 226.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,5,5-trideuterio-4-[(5-deuterio-2,3-dimethylimidazol-4-yl)methyl]-3-ethyloxolan-2-one is sourced from PubChem (CID 58225342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).