(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium

C12H17NO — CID 15191886

IUPAC(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium
SMILESC[C@@H]1CC[C@H](c2ccccc2)[N+]1(C)[O-]
InChIInChI=1S/C12H17NO/c1-10-8-9-12(13(10,2)14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-,13?/m1/s1
InChIKeySYJLAVYUGRDDRG-HLVWMGJTSA-N
MW191.27 g/mol
LogP2.85
Rot. Bonds1

About (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium

(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium (PubChem CID 15191886) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium.

Molecular Properties

Compound Name(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium
PubChem CID15191886
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium
SMILESC[C@@H]1CC[C@H](c2ccccc2)[N+]1(C)[O-]
InChIInChI=1S/C12H17NO/c1-10-8-9-12(13(10,2)14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-,13?/m1/s1
InChIKeySYJLAVYUGRDDRG-HLVWMGJTSA-N
XLogP2.85
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium?
The IUPAC name of (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium (CID 15191886) is (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium.
What is the SMILES notation for (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium?
The canonical SMILES for (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium is C[C@@H]1CC[C@H](c2ccccc2)[N+]1(C)[O-].
What is the InChIKey of (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium?
The InChIKey is SYJLAVYUGRDDRG-HLVWMGJTSA-N. The full InChI is InChI=1S/C12H17NO/c1-10-8-9-12(13(10,2)14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-,13?/m1/s1.
What are the key properties of (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium?
(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium has a molecular weight of 191.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium is sourced from PubChem (CID 15191886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).