(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C16H15FN2O3S — CID 125132297

IUPAC(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C16H15FN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-18-13(23-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyBQRDOQKKTHGHHT-INIZCTEOSA-N
MW334.37 g/mol
LogP2.89
Rot. Bonds3

About (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125132297) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125132297
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C16H15FN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-18-13(23-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyBQRDOQKKTHGHHT-INIZCTEOSA-N
XLogP2.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695777
(3R)-1-[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695780
(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256229
4-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]morpholine-2-carboxylic acid
CID 119239535
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529355
3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256774
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093547
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
CID 124700912
3-methyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55166836

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125132297) is (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2cnc(-c3ccccc3F)s2)C1.
What is the InChIKey of (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BQRDOQKKTHGHHT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-18-13(23-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125132297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).