(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H14F2N2O4 — CID 79000456

IUPAC(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N2O4/c14-9-2-1-7(3-10(9)15)5-16-13(21)17-6-8(18)4-11(17)12(19)20/h1-3,8,11,18H,4-6H2,(H,16,21)(H,19,20)/t8-,11-/m1/s1
InChIKeyYEJLCGNIDMAFKD-LDYMZIIASA-N
MW300.26 g/mol
LogP0.69
Rot. Bonds3

About (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000456) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000456
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N2O4/c14-9-2-1-7(3-10(9)15)5-16-13(21)17-6-8(18)4-11(17)12(19)20/h1-3,8,11,18H,4-6H2,(H,16,21)(H,19,20)/t8-,11-/m1/s1
InChIKeyYEJLCGNIDMAFKD-LDYMZIIASA-N
XLogP0.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63791730
(2S,4S)-1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713954
(2S)-1-[(2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61189505
4-hydroxy-1-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61200630
(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
4-hydroxy-1-(1,2-oxazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106421054
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272
1-[2-(3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61200985
(2S,4R)-1-[2-(3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843550
(2S,4S)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712406
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
(2S,4R)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64693701

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000456) is (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YEJLCGNIDMAFKD-LDYMZIIASA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-9-2-1-7(3-10(9)15)5-16-13(21)17-6-8(18)4-11(17)12(19)20/h1-3,8,11,18H,4-6H2,(H,16,21)(H,19,20)/t8-,11-/m1/s1.
What are the key properties of (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).