(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid

C18H20NO2+ — CID 90115980

IUPAC(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)C1CCC[N@@+]1(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c20-18(21)17-12-7-13-19(17,16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/p+1/t17?,19-/m1/s1
InChIKeyZEDMSQZVHBUMQM-WHCXFUJUSA-O
MW282.36 g/mol
LogP3.44
Rot. Bonds4

About (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid

(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 90115980) has the molecular formula C18H20NO2+ and a molecular weight of 282.36 g/mol. Its IUPAC name is (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID90115980
Molecular FormulaC18H20NO2+
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)C1CCC[N@@+]1(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c20-18(21)17-12-7-13-19(17,16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/p+1/t17?,19-/m1/s1
InChIKeyZEDMSQZVHBUMQM-WHCXFUJUSA-O
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
(3S)-1-benzyl-2-nitrosodiazinan-1-ium-1,3-dicarboxylic acid
CID 87480365
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid
CID 90115249
(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
CID 15324907
1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone
CID 163880136
ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-benzylpyrrolidin-1-ium-2-carboxamide
CID 87555533
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid
CID 90115015
(2R,6S)-1-(2-phenylethyl)piperidine-2,6-dicarboxylic acid
CID 174568694

Frequently Asked Questions

What is the IUPAC name of (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid (CID 90115980) is (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid is O=C(O)C1CCC[N@@+]1(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is ZEDMSQZVHBUMQM-WHCXFUJUSA-O. The full InChI is InChI=1S/C18H19NO2/c20-18(21)17-12-7-13-19(17,16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/p+1/t17?,19-/m1/s1.
What are the key properties of (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid?
(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 90115980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).