(2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid

C14H15F2NO5 — CID 129230206

IUPAC(2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESO=C(C[C@@H](O)C(=O)O)ON1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C14H15F2NO5/c15-8-3-4-10(16)9(6-8)11-2-1-5-17(11)22-13(19)7-12(18)14(20)21/h3-4,6,11-12,18H,1-2,5,7H2,(H,20,21)/t11-,12-/m1/s1
InChIKeyJLHIEGXMGYEVBQ-VXGBXAGGSA-N
MW315.27 g/mol
LogP1.40
Rot. Bonds5

About (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid

(2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 129230206) has the molecular formula C14H15F2NO5 and a molecular weight of 315.27 g/mol. Its IUPAC name is (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID129230206
Molecular FormulaC14H15F2NO5
Molecular Weight315.27 g/mol
Exact Mass315.09
IUPAC Name(2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESO=C(C[C@@H](O)C(=O)O)ON1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C14H15F2NO5/c15-8-3-4-10(16)9(6-8)11-2-1-5-17(11)22-13(19)7-12(18)14(20)21/h3-4,6,11-12,18H,1-2,5,7H2,(H,20,21)/t11-,12-/m1/s1
InChIKeyJLHIEGXMGYEVBQ-VXGBXAGGSA-N
XLogP1.40
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-(2,5-difluorophenyl)pyrrolidine (R)-2-hydroxysuccinate
CID 131747725
(2R)-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid
CID 132143317
bis[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2-hydroxybutanedioate
CID 175017234
2-Benzyl-3-methyl-1,2-oxazolidine-4,5-dicarboxylic acid
CID 90849042
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
bis[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,3-dihydroxybutanedioate
CID 92020923
bis[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,3-dihydroxybutanedioate
CID 92020924
Benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
CID 18000505
2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine
CID 18957253
2-(Dibenzylamino)oxybutanedioic acid
CID 57162709
N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid
CID 69004266
Benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid
CID 87904018

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid (CID 129230206) is (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid is O=C(C[C@@H](O)C(=O)O)ON1CCC[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is JLHIEGXMGYEVBQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H15F2NO5/c15-8-3-4-10(16)9(6-8)11-2-1-5-17(11)22-13(19)7-12(18)14(20)21/h3-4,6,11-12,18H,1-2,5,7H2,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid?
(2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 315.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 129230206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).