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

C11H17N3O5 — CID 657349

IUPAC(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O
InChIInChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1
InChIKeyPRZXEPJJHQYOGF-GNAZCLTHSA-N
MW271.27 g/mol
LogP0.81
Rot. Bonds3

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

(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid (PubChem CID 657349) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid
PubChem CID657349
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O
InChIInChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1
InChIKeyPRZXEPJJHQYOGF-GNAZCLTHSA-N
XLogP0.81
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pilocarpine
CID 5910
Pilocarpine Hydrochloride
CID 5909
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
Pilocarbine
CID 44309527
5-(4-Ethyl-tetrahydro-furan-3-ylmethyl)-1-methyl-1H-imidazole
CID 44323857
xi,xi-Pilocarpine hydrochloride
CID 120104
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;nitric acid?
The IUPAC name of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid (CID 657349) is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid.
What is the SMILES notation for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid?
The canonical SMILES for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid is CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O.
What is the InChIKey of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid?
The InChIKey is PRZXEPJJHQYOGF-GNAZCLTHSA-N. The full InChI is InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1.
What are the key properties of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid?
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid has a molecular weight of 271.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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;nitric acid is sourced from PubChem (CID 657349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).