(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

C20H21FNO5+ — CID 57298085

IUPAC(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)(c2cccc(F)c2)C[N+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO5/c1-14-11-20(26,16-8-5-9-17(21)10-16)13-22(14,18(23)24)19(25)27-12-15-6-3-2-4-7-15/h2-10,14,26H,11-13H2,1H3/p+1/t14-,20?,22?/m1/s1
InChIKeyPQTWPBPQNVEJJM-FEEUCNAYSA-O
MW374.39 g/mol
LogP3.64
Rot. Bonds3

About (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57298085) has the molecular formula C20H21FNO5+ and a molecular weight of 374.39 g/mol. Its IUPAC name is (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57298085
Molecular FormulaC20H21FNO5+
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)(c2cccc(F)c2)C[N+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO5/c1-14-11-20(26,16-8-5-9-17(21)10-16)13-22(14,18(23)24)19(25)27-12-15-6-3-2-4-7-15/h2-10,14,26H,11-13H2,1H3/p+1/t14-,20?,22?/m1/s1
InChIKeyPQTWPBPQNVEJJM-FEEUCNAYSA-O
XLogP3.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456748
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456866
4-fluorobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 49798081
1,2-Dimethyl-3-phenylpyrrolidin-3-yl diethylcarbamate
CID 58447
1-(2-Hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3055186
1-(3-Hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3055187
Tert-butyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 66662569
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456672

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (CID 57298085) is (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CC(O)(c2cccc(F)c2)C[N+]1(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is PQTWPBPQNVEJJM-FEEUCNAYSA-O. The full InChI is InChI=1S/C20H20FNO5/c1-14-11-20(26,16-8-5-9-17(21)10-16)13-22(14,18(23)24)19(25)27-12-15-6-3-2-4-7-15/h2-10,14,26H,11-13H2,1H3/p+1/t14-,20?,22?/m1/s1.
What are the key properties of (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57298085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).