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

C18H21FN2O4 — CID 16668443

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c19-13-5-3-12(4-6-13)14-10-21(11-15(14)18(24)25)17(23)7-9-20-8-1-2-16(20)22/h3-6,14-15H,1-2,7-11H2,(H,24,25)/t14-,15+/m1/s1
InChIKeyAVVIIKMVQRBZLA-CABCVRRESA-N
MW348.37 g/mol
LogP1.46
Rot. Bonds5

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

(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 16668443) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID16668443
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c19-13-5-3-12(4-6-13)14-10-21(11-15(14)18(24)25)17(23)7-9-20-8-1-2-16(20)22/h3-6,14-15H,1-2,7-11H2,(H,24,25)/t14-,15+/m1/s1
InChIKeyAVVIIKMVQRBZLA-CABCVRRESA-N
XLogP1.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 16668443) is (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AVVIIKMVQRBZLA-CABCVRRESA-N. The full InChI is InChI=1S/C18H21FN2O4/c19-13-5-3-12(4-6-13)14-10-21(11-15(14)18(24)25)17(23)7-9-20-8-1-2-16(20)22/h3-6,14-15H,1-2,7-11H2,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).