(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine

C11H16N2O — CID 141184855

IUPAC(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
SMILESNC1CC[N@@+]([O-])(Cc2ccccc2)C1
InChIInChI=1S/C11H16N2O/c12-11-6-7-13(14,9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2/t11?,13-/m1/s1
InChIKeyWAUZMTBAOPTCEO-GLGOKHISSA-N
MW192.26 g/mol
LogP1.23
Rot. Bonds2

About (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine

(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine (PubChem CID 141184855) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine.

Molecular Properties

Compound Name(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
PubChem CID141184855
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
SMILESNC1CC[N@@+]([O-])(Cc2ccccc2)C1
InChIInChI=1S/C11H16N2O/c12-11-6-7-13(14,9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2/t11?,13-/m1/s1
InChIKeyWAUZMTBAOPTCEO-GLGOKHISSA-N
XLogP1.23
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
CID 102468922
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium
CID 88736769
[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine
CID 87650101
(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol
CID 100915975
[(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
CID 173128411
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
cycloheptanamine;phenylmethanamine
CID 162192852

Frequently Asked Questions

What is the IUPAC name of (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine?
The IUPAC name of (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine (CID 141184855) is (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine.
What is the SMILES notation for (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine?
The canonical SMILES for (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine is NC1CC[N@@+]([O-])(Cc2ccccc2)C1.
What is the InChIKey of (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine?
The InChIKey is WAUZMTBAOPTCEO-GLGOKHISSA-N. The full InChI is InChI=1S/C11H16N2O/c12-11-6-7-13(14,9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2/t11?,13-/m1/s1.
What are the key properties of (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine?
(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine has a molecular weight of 192.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine is sourced from PubChem (CID 141184855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).