(3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid

C13H14FNO4 — CID 90775222

IUPAC(3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)N1C[C@@H](Cc2ccccc2)[C@](F)(C(=O)O)C1
InChIInChI=1S/C13H14FNO4/c14-13(11(16)17)8-15(12(18)19)7-10(13)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyYUCSFSZIMGIRSO-MFKMUULPSA-N
MW267.26 g/mol
LogP1.63
Rot. Bonds3

About (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid

(3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid (PubChem CID 90775222) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid
PubChem CID90775222
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name(3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)N1C[C@@H](Cc2ccccc2)[C@](F)(C(=O)O)C1
InChIInChI=1S/C13H14FNO4/c14-13(11(16)17)8-15(12(18)19)7-10(13)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyYUCSFSZIMGIRSO-MFKMUULPSA-N
XLogP1.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Mitiglinide
CID 121891
2-Oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 2836868
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid
CID 3047758
2-Benzyl-3-(formyl-hydroxy-amino)-propionic acid
CID 44374994
(R)-2-Benzyl-3-(formyl-hydroxy-amino)-propionic acid
CID 44374995
2-Benzyl-3-(hydroxy-propionyl-amino)-propionic acid
CID 44374736
(S)-2-Benzyl-3-(formyl-hydroxy-amino)-propionic acid
CID 44374737
3-(Acetyl-hydroxy-amino)-2-benzyl-propionic acid
CID 44374996
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 762603
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid (CID 90775222) is (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid is O=C(O)N1C[C@@H](Cc2ccccc2)[C@](F)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid?
The InChIKey is YUCSFSZIMGIRSO-MFKMUULPSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-13(11(16)17)8-15(12(18)19)7-10(13)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H,18,19)/t10-,13+/m1/s1.
What are the key properties of (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid?
(3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 90775222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).