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

C17H19FN2O4 — CID 16668442

IUPAC(3R,4S)-4-(4-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]1c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c18-12-5-3-11(4-6-12)13-8-20(9-14(13)17(23)24)16(22)10-19-7-1-2-15(19)21/h3-6,13-14H,1-2,7-10H2,(H,23,24)/t13-,14+/m1/s1
InChIKeyPSZAOVVQUUPTAL-KGLIPLIRSA-N
MW334.35 g/mol
LogP1.07
Rot. Bonds4

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

(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 16668442) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID16668442
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name(3R,4S)-4-(4-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]1c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c18-12-5-3-11(4-6-12)13-8-20(9-14(13)17(23)24)16(22)10-19-7-1-2-15(19)21/h3-6,13-14H,1-2,7-10H2,(H,23,24)/t13-,14+/m1/s1
InChIKeyPSZAOVVQUUPTAL-KGLIPLIRSA-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

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

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Related Compounds

(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
(3S*,4R*)-4-phenyl-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}pyrrolidine-3-carboxylic acid
CID 70707684
(3S*,4R*)-4-(4-fluorophenyl)-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid
CID 70709672
(3S*,4R*)-1-(2-azepan-1-yl-2-oxoethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728879
(3S*,4R*)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70743121
(3S*,4R*)-1-(azepan-1-ylacetyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 70746533
(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136
(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 16668442) is (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-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]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PSZAOVVQUUPTAL-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-12-5-3-11(4-6-12)13-8-20(9-14(13)17(23)24)16(22)10-19-7-1-2-15(19)21/h3-6,13-14H,1-2,7-10H2,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-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-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).