(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C16H15FN2O3S — CID 119371189

IUPAC(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H15FN2O3S/c17-11-5-3-10(4-6-11)8-14-18-12(9-23-14)15(20)19-7-1-2-13(19)16(21)22/h3-6,9,13H,1-2,7-8H2,(H,21,22)/t13-/m1/s1
InChIKeyMFUPGILKERPYRF-CYBMUJFWSA-N
MW334.37 g/mol
LogP2.56
Rot. Bonds4

About (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371189) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119371189
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H15FN2O3S/c17-11-5-3-10(4-6-11)8-14-18-12(9-23-14)15(20)19-7-1-2-13(19)16(21)22/h3-6,9,13H,1-2,7-8H2,(H,21,22)/t13-/m1/s1
InChIKeyMFUPGILKERPYRF-CYBMUJFWSA-N
XLogP2.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355806
(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 99639921
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 42795710
(2S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365625
(2R)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371872
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
CID 126839363
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
(2S)-1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 62787051
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434191

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 119371189) is (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)c1csc(Cc2ccc(F)cc2)n1.
What is the InChIKey of (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MFUPGILKERPYRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c17-11-5-3-10(4-6-11)8-14-18-12(9-23-14)15(20)19-7-1-2-13(19)16(21)22/h3-6,9,13H,1-2,7-8H2,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).