(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid

C16H19F2NO4 — CID 59800164

IUPAC(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OCCc1ccccc1
InChIInChI=1S/C16H19F2NO4/c17-14(18)10-19-8-12(15(20)21)13(9-19)16(22)23-7-6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,20,21)/t12-,13-/m0/s1
InChIKeyZGIMJAXTRRYBOI-STQMWFEESA-N
MW327.33 g/mol
LogP1.67
Rot. Bonds7

About (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 59800164) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid
PubChem CID59800164
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OCCc1ccccc1
InChIInChI=1S/C16H19F2NO4/c17-14(18)10-19-8-12(15(20)21)13(9-19)16(22)23-7-6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,20,21)/t12-,13-/m0/s1
InChIKeyZGIMJAXTRRYBOI-STQMWFEESA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
CID 24998025
oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate
CID 71461631
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721423
2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11033567
2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate
CID 175118402
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
2-phenylethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 150487306
2-phenylethyl oxane-2-carboxylate
CID 151584016
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71450878

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid (CID 59800164) is (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OCCc1ccccc1.
What is the InChIKey of (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZGIMJAXTRRYBOI-STQMWFEESA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-14(18)10-19-8-12(15(20)21)13(9-19)16(22)23-7-6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59800164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).