(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

C13H16NO4+ — CID 91805895

IUPAC(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H15NO4/c1-10-6-5-9-14(10,12(15)16)13(17)18-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3/p+1/t10-,14?/m1/s1
InChIKeyBGNUXHVMUWNQQW-IAPIXIRKSA-O
MW250.27 g/mol
LogP2.86
Rot. Bonds1

About (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91805895) has the molecular formula C13H16NO4+ and a molecular weight of 250.27 g/mol. Its IUPAC name is (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID91805895
Molecular FormulaC13H16NO4+
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H15NO4/c1-10-6-5-9-14(10,12(15)16)13(17)18-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3/p+1/t10-,14?/m1/s1
InChIKeyBGNUXHVMUWNQQW-IAPIXIRKSA-O
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57051574
diphenyl 2-cyclopentylpropanedioate
CID 102478722
(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57267776
(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57237643
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57042630
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163
cyclohexane-1,4-diamine;phenyl acetate
CID 160761577
hydron;phenyl cycloheptanecarboxylate
CID 174768034
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
diphenyl oxalate;ethane
CID 162013592

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (CID 91805895) is (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is BGNUXHVMUWNQQW-IAPIXIRKSA-O. The full InChI is InChI=1S/C13H15NO4/c1-10-6-5-9-14(10,12(15)16)13(17)18-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3/p+1/t10-,14?/m1/s1.
What are the key properties of (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91805895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).