(3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

C17H19FN2O4 — CID 95807305

IUPAC(3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1c1ccccc1F
InChIInChI=1S/C17H19FN2O4/c18-14-5-2-1-4-11(14)12-8-20(9-13(12)17(23)24)16(22)10-19-7-3-6-15(19)21/h1-2,4-5,12-13H,3,6-10H2,(H,23,24)/t12-,13+/m1/s1
InChIKeyPLGYCEHHENQEDQ-OLZOCXBDSA-N
MW334.35 g/mol
LogP1.07
Rot. Bonds4

About (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 95807305) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID95807305
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name(3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1c1ccccc1F
InChIInChI=1S/C17H19FN2O4/c18-14-5-2-1-4-11(14)12-8-20(9-13(12)17(23)24)16(22)10-19-7-3-6-15(19)21/h1-2,4-5,12-13H,3,6-10H2,(H,23,24)/t12-,13+/m1/s1
InChIKeyPLGYCEHHENQEDQ-OLZOCXBDSA-N
XLogP1.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 95807305) is (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1c1ccccc1F.
What is the InChIKey of (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PLGYCEHHENQEDQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-14-5-2-1-4-11(14)12-8-20(9-13(12)17(23)24)16(22)10-19-7-3-6-15(19)21/h1-2,4-5,12-13H,3,6-10H2,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95807305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).