(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide

C19H19IN2O5 — CID 23643315

IUPAC(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide
SMILESC[n+]1ccccc1OC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.[I-]
InChIInChI=1S/C19H19N2O5.HI/c1-20-10-6-5-9-14(20)24-19(23)17-16-18(22)21(12-15(25-16)26-17)11-13-7-3-2-4-8-13;/h2-10,15-17H,11-12H2,1H3;1H/q+1;/p-1/t15-,16+,17+;/m0./s1
InChIKeyGDIPFRSWYHNBGE-NINZUIERSA-M
MW482.27 g/mol
LogP-2.43
Rot. Bonds4

About (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide

(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide (PubChem CID 23643315) has the molecular formula C19H19IN2O5 and a molecular weight of 482.27 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide
PubChem CID23643315
Molecular FormulaC19H19IN2O5
Molecular Weight482.27 g/mol
Exact Mass482.03
IUPAC Name(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide
SMILESC[n+]1ccccc1OC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.[I-]
InChIInChI=1S/C19H19N2O5.HI/c1-20-10-6-5-9-14(20)24-19(23)17-16-18(22)21(12-15(25-16)26-17)11-13-7-3-2-4-8-13;/h2-10,15-17H,11-12H2,1H3;1H/q+1;/p-1/t15-,16+,17+;/m0./s1
InChIKeyGDIPFRSWYHNBGE-NINZUIERSA-M
XLogP-2.43
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide with MolForge

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Launch Full Analysis

Related Compounds

(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride
CID 23643013
methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
3-acetyl-1-benzylazetidin-2-one
CID 13222627
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
methyl (1R,4S,5S,7R)-3-benzyl-4-(hydroxymethyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11098837
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98701392

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide?
The IUPAC name of (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide (CID 23643315) is (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide.
What is the SMILES notation for (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide?
The canonical SMILES for (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide is C[n+]1ccccc1OC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.[I-].
What is the InChIKey of (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide?
The InChIKey is GDIPFRSWYHNBGE-NINZUIERSA-M. The full InChI is InChI=1S/C19H19N2O5.HI/c1-20-10-6-5-9-14(20)24-19(23)17-16-18(22)21(12-15(25-16)26-17)11-13-7-3-2-4-8-13;/h2-10,15-17H,11-12H2,1H3;1H/q+1;/p-1/t15-,16+,17+;/m0./s1.
What are the key properties of (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide?
(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide has a molecular weight of 482.27 g/mol, XLogP of -2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide is sourced from PubChem (CID 23643315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).