(1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol

C12H17NO3 — CID 11117669

IUPAC(1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
SMILESC[C@@H]1[C@@H](O)[C@@H](O)C[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-9-12(15)11(14)8-13(9,16)7-10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8H2,1H3/t9-,11+,12-,13+/m1/s1
InChIKeyNWBFMGGSRIEWGK-MGAJPHDKSA-N
MW223.27 g/mol
LogP0.63
Rot. Bonds2

About (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol

(1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol (PubChem CID 11117669) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
PubChem CID11117669
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
SMILESC[C@@H]1[C@@H](O)[C@@H](O)C[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-9-12(15)11(14)8-13(9,16)7-10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8H2,1H3/t9-,11+,12-,13+/m1/s1
InChIKeyNWBFMGGSRIEWGK-MGAJPHDKSA-N
XLogP0.63
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-(+)-1-Benzyl-3-pyrrolidinol
CID 643472
(3S,4S)-(+)-1-Benzyl-3,4-pyrrolidindiol
CID 2734057
(3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol
CID 7021491
N-benzyl-3-pyrrolidinol
CID 69889
rac-(3R,4S)-1-benzylpyrrolidine-3,4-diol
CID 536645
[(2S)-1-benzylpyrrolidin-2-yl]methanol
CID 719760
(S)-(-)-1-Benzyl-3-pyrrolidinol
CID 2733875
(3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol
CID 11579361
1-Benzyl-2,5-dimethylpiperidin-4-ol
CID 3104852
Preussin J
CID 145974228
2-(Benzyl-methyl-amino)-cyclohexanol
CID 13816598
2-(1-Benzylpyrrolidin-2-yl)propan-2-ol
CID 22278632

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The IUPAC name of (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol (CID 11117669) is (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol.
What is the SMILES notation for (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The canonical SMILES for (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol is C[C@@H]1[C@@H](O)[C@@H](O)C[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The InChIKey is NWBFMGGSRIEWGK-MGAJPHDKSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-12(15)11(14)8-13(9,16)7-10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8H2,1H3/t9-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
(1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol has a molecular weight of 223.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-1-benzyl-2-methyl-1-oxidopyrrolidin-1-ium-3,4-diol is sourced from PubChem (CID 11117669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).