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

C17H17FN2O3S — CID 133114959

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(CC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cs1
InChIInChI=1S/C17H17FN2O3S/c1-10-19-13(9-24-10)6-16(21)20-7-14(15(8-20)17(22)23)11-2-4-12(18)5-3-11/h2-5,9,14-15H,6-8H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyHYTIGOSJDBCKOC-CABCVRRESA-N
MW348.40 g/mol
LogP2.46
Rot. Bonds4

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

(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 133114959) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID133114959
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(CC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cs1
InChIInChI=1S/C17H17FN2O3S/c1-10-19-13(9-24-10)6-16(21)20-7-14(15(8-20)17(22)23)11-2-4-12(18)5-3-11/h2-5,9,14-15H,6-8H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyHYTIGOSJDBCKOC-CABCVRRESA-N
XLogP2.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 133114959) is (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is Cc1nc(CC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cs1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HYTIGOSJDBCKOC-CABCVRRESA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-10-19-13(9-24-10)6-16(21)20-7-14(15(8-20)17(22)23)11-2-4-12(18)5-3-11/h2-5,9,14-15H,6-8H2,1H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133114959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).