bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride

C22H34Cl2N4O4 — CID 69466975

IUPACbis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl.Cl
InChIInChI=1S/2C11H16N2O2.2ClH/c2*1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;;/h2*5,7-8,10H,3-4,6H2,1-2H3;2*1H/t2*8-,10-;;/m00../s1
InChIKeyIYLHTERHRTXPMI-NUUFRMSGSA-N
MW489.44 g/mol
LogP3.17
Rot. Bonds6

About bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride

bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride (PubChem CID 69466975) has the molecular formula C22H34Cl2N4O4 and a molecular weight of 489.44 g/mol. Its IUPAC name is bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride.

Molecular Properties

Compound Namebis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride
PubChem CID69466975
Molecular FormulaC22H34Cl2N4O4
Molecular Weight489.44 g/mol
Exact Mass488.20
IUPAC Namebis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl.Cl
InChIInChI=1S/2C11H16N2O2.2ClH/c2*1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;;/h2*5,7-8,10H,3-4,6H2,1-2H3;2*1H/t2*8-,10-;;/m00../s1
InChIKeyIYLHTERHRTXPMI-NUUFRMSGSA-N
XLogP3.17
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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
4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one
CID 3507408
(3S,4R)-3-(2,2,2-trideuterioethyl)-4-[[3-(trideuteriomethyl)imidazol-4-yl]methyl]oxolan-2-one
CID 58225327
(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225391
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one
CID 15021363
(3S,4R)-3,4-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225320
(3S,4R)-3-deuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915815
(3S,4R)-3-ethyl-4-[(3-methyl-1,2-dihydroimidazol-4-yl)methyl]oxolan-2-one
CID 86340211
N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine
CID 173387905
(3S,4R)-3,4-dideuterio-4-[dideuterio-(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 52915809

Frequently Asked Questions

What is the IUPAC name of bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride?
The IUPAC name of bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride (CID 69466975) is bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride.
What is the SMILES notation for bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride?
The canonical SMILES for bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride is CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl.Cl.
What is the InChIKey of bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride?
The InChIKey is IYLHTERHRTXPMI-NUUFRMSGSA-N. The full InChI is InChI=1S/2C11H16N2O2.2ClH/c2*1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;;/h2*5,7-8,10H,3-4,6H2,1-2H3;2*1H/t2*8-,10-;;/m00../s1.
What are the key properties of bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride?
bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride has a molecular weight of 489.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride is sourced from PubChem (CID 69466975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).