[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

C18H18N2O4 — CID 95175085

IUPAC[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1CCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C18H18N2O4/c21-18(15-6-1-2-10-20(15)22)19-9-4-7-14(19)13-5-3-8-16-17(13)24-12-11-23-16/h1-3,5-6,8,10,14H,4,7,9,11-12H2/t14-/m1/s1
InChIKeyIPKTUTNDPRKFBQ-CQSZACIVSA-N
MW326.35 g/mol
LogP2.07
Rot. Bonds2

About [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 95175085) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID95175085
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1CCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C18H18N2O4/c21-18(15-6-1-2-10-20(15)22)19-9-4-7-14(19)13-5-3-8-16-17(13)24-12-11-23-16/h1-3,5-6,8,10,14H,4,7,9,11-12H2/t14-/m1/s1
InChIKeyIPKTUTNDPRKFBQ-CQSZACIVSA-N
XLogP2.07
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096
(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone
CID 95175114
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119768693
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 120562051
3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705
[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95629458
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 95175085) is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is O=C(c1cccc[n+]1[O-])N1CCC[C@@H]1c1cccc2c1OCCO2.
What is the InChIKey of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is IPKTUTNDPRKFBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(15-6-1-2-10-20(15)22)19-9-4-7-14(19)13-5-3-8-16-17(13)24-12-11-23-16/h1-3,5-6,8,10,14H,4,7,9,11-12H2/t14-/m1/s1.
What are the key properties of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 326.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 95175085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).