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

C11H17ClN2O2 — CID 5909

IUPAC(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl
InChIInChI=1S/C11H16N2O2.ClH/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;1H/t8-,10-;/m0./s1
InChIKeyRNAICSBVACLLGM-GNAZCLTHSA-N
MW244.72 g/mol
LogP1.58
Rot. Bonds3

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

(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride (PubChem CID 5909) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
PubChem CID5909
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl
InChIInChI=1S/C11H16N2O2.ClH/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;1H/t8-,10-;/m0./s1
InChIKeyRNAICSBVACLLGM-GNAZCLTHSA-N
XLogP1.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pilocarpine
CID 5910
Pilocarpine Nitrate
CID 657349
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
Pilocarbine
CID 44309527
5-(4-Ethyl-tetrahydro-furan-3-ylmethyl)-1-methyl-1H-imidazole
CID 44323857
Pilocarpine nitrate salt
CID 18529172

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride?
The IUPAC name of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride (CID 5909) is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride.
What is the SMILES notation for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride?
The canonical SMILES for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride is CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl.
What is the InChIKey of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride?
The InChIKey is RNAICSBVACLLGM-GNAZCLTHSA-N. The full InChI is InChI=1S/C11H16N2O2.ClH/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;1H/t8-,10-;/m0./s1.
What are the key properties of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride?
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 1.58, 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;hydrochloride is sourced from PubChem (CID 5909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).