[(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone

C19H19NO3 — CID 139148629

IUPAC[(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone
SMILESCC1(C)C[C@](O)(C(=O)c2ccccc2)[N+]([O-])=C1c1ccccc1
InChIInChI=1S/C19H19NO3/c1-18(2)13-19(22,17(21)15-11-7-4-8-12-15)20(23)16(18)14-9-5-3-6-10-14/h3-12,22H,13H2,1-2H3/t19-/m0/s1
InChIKeyFEGVITAUAKSOOM-IBGZPJMESA-N
MW309.37 g/mol
LogP2.99
Rot. Bonds3

About [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone

[(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone (PubChem CID 139148629) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone
PubChem CID139148629
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone
SMILESCC1(C)C[C@](O)(C(=O)c2ccccc2)[N+]([O-])=C1c1ccccc1
InChIInChI=1S/C19H19NO3/c1-18(2)13-19(22,17(21)15-11-7-4-8-12-15)20(23)16(18)14-9-5-3-6-10-14/h3-12,22H,13H2,1-2H3/t19-/m0/s1
InChIKeyFEGVITAUAKSOOM-IBGZPJMESA-N
XLogP2.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl)-phenylmethanone
CID 16285724
2-hydroxy-2-[(Z)-(2-oxo-1,2-diphenylethylidene)amino]-1-phenylethanone
CID 134840374
[(5S)-5-hydroxy-4,4-dimethyl-3-phenyl-1,2-oxazol-5-yl]-phenylmethanone
CID 139148630
N-(3-hydroxy-4-oxo-1,4-diphenylbutylidene)acetamide
CID 146164102
(3-Methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone
CID 15075340
5-hydroxy-5-phenacyl-2-phenyl-3H-pyrrol-4-one
CID 90691677
[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone
CID 9101990
[(4S,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone
CID 9101994
[(4R,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone
CID 9101998
[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone
CID 9101999
1-(5-benzoyl-3-phenyl-4H-1,2-oxazol-5-yl)ethanone
CID 11011826
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone (CID 139148629) is [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone is CC1(C)C[C@](O)(C(=O)c2ccccc2)[N+]([O-])=C1c1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone?
The InChIKey is FEGVITAUAKSOOM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO3/c1-18(2)13-19(22,17(21)15-11-7-4-8-12-15)20(23)16(18)14-9-5-3-6-10-14/h3-12,22H,13H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone?
[(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone has a molecular weight of 309.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone is sourced from PubChem (CID 139148629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).