(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H15FN2O4 — CID 79000168

IUPAC(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C13H15FN2O4/c1-7-2-3-8(14)4-10(7)15-13(20)16-6-9(17)5-11(16)12(18)19/h2-4,9,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)/t9-,11-/m1/s1
InChIKeyYXTKHGFBEXDJJR-MWLCHTKSSA-N
MW282.27 g/mol
LogP1.19
Rot. Bonds2

About (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000168) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000168
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C13H15FN2O4/c1-7-2-3-8(14)4-10(7)15-13(20)16-6-9(17)5-11(16)12(18)19/h2-4,9,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)/t9-,11-/m1/s1
InChIKeyYXTKHGFBEXDJJR-MWLCHTKSSA-N
XLogP1.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[(4-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843203
(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61194614
(2S)-4-hydroxy-1-[(2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196296
(2S)-1-[(2,5-difluoro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103586807
1-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82801966
1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
(2S)-1-[(2,5-dichloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104727758
(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104724781
(2R,4R)-1-[(3-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999655
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832
4-hydroxy-1-[(2,4,5-trichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61182258

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000168) is (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1ccc(F)cc1NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YXTKHGFBEXDJJR-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-7-2-3-8(14)4-10(7)15-13(20)16-6-9(17)5-11(16)12(18)19/h2-4,9,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).