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

C11H16N2O2 — CID 5910

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IUPAC(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
SMILESCC[C@@H]1C(=O)OC[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
InChIKeyQCHFTSOMWOSFHM-WPRPVWTQSA-N
MW208.26 g/mol
LogP1.16
Rot. Bonds3

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

(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one (PubChem CID 5910) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
PubChem CID5910
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
SMILESCC[C@@H]1C(=O)OC[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
InChIKeyQCHFTSOMWOSFHM-WPRPVWTQSA-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 ≤ 500208.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pilocarpine Hydrochloride
CID 5909
Pilocarpine Nitrate
CID 657349
UK 396082
CID 11241908
2(3H)-Furanone, 3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-, (3S-cis)-
CID 4819
Isopilocarpine hydrochloride
CID 10285971
(+)-Isopilocarpine
CID 91468
(-)-Pilocarpine
CID 307957
Pilosinine
CID 12314275
Isopilocarpine nitrate
CID 94315
(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate
CID 24916881
(+/-)-5-amino-2-((1-propyl-1H-imidazol-4-yl)methyl)pentanoic acid
CID 9816170
Pilocarbine
CID 44309527

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The IUPAC name of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one (CID 5910) is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one is CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.
What is the InChIKey of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The InChIKey is QCHFTSOMWOSFHM-WPRPVWTQSA-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.
What are the key properties of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one has a molecular weight of 208.26 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)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one is sourced from PubChem (CID 5910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).