(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid

C21H20NO7+ — CID 89487100

IUPAC(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[N+](C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H19NO7/c23-17-11-18(19(24)25)22(12-17,20(26)28-13-15-7-3-1-4-8-15)21(27)29-14-16-9-5-2-6-10-16/h1-10,18H,11-14H2/p+1/t18-/m0/s1
InChIKeyAKAYCLLCHNDSRG-SFHVURJKSA-O
MW398.39 g/mol
LogP2.90
Rot. Bonds5

About (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid

(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 89487100) has the molecular formula C21H20NO7+ and a molecular weight of 398.39 g/mol. Its IUPAC name is (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
PubChem CID89487100
Molecular FormulaC21H20NO7+
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[N+](C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H19NO7/c23-17-11-18(19(24)25)22(12-17,20(26)28-13-15-7-3-1-4-8-15)21(27)29-14-16-9-5-2-6-10-16/h1-10,18H,11-14H2/p+1/t18-/m0/s1
InChIKeyAKAYCLLCHNDSRG-SFHVURJKSA-O
XLogP2.90
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid
CID 158931508
dibenzyl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 12038066
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl carbamate;heptahydrochloride
CID 141351835
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid (CID 89487100) is (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid is O=C1C[C@@H](C(=O)O)[N+](C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is AKAYCLLCHNDSRG-SFHVURJKSA-O. The full InChI is InChI=1S/C21H19NO7/c23-17-11-18(19(24)25)22(12-17,20(26)28-13-15-7-3-1-4-8-15)21(27)29-14-16-9-5-2-6-10-16/h1-10,18H,11-14H2/p+1/t18-/m0/s1.
What are the key properties of (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid?
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 89487100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).