(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

C16H15FN2O3S — CID 125147777

IUPAC(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C16H15FN2O3S/c17-12-3-1-10(2-4-12)7-14-18-8-13(23-14)15(20)19-6-5-11(9-19)16(21)22/h1-4,8,11H,5-7,9H2,(H,21,22)/t11-/m1/s1
InChIKeyDZMTVDKZPFTEBW-LLVKDONJSA-N
MW334.37 g/mol
LogP2.42
Rot. Bonds4

About (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 125147777) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID125147777
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C16H15FN2O3S/c17-12-3-1-10(2-4-12)7-14-18-8-13(23-14)15(20)19-6-5-11(9-19)16(21)22/h1-4,8,11H,5-7,9H2,(H,21,22)/t11-/m1/s1
InChIKeyDZMTVDKZPFTEBW-LLVKDONJSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]piperidine-3-carboxamide
CID 95167865
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124611845
[(3R)-3-aminopiperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124593980
1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355806
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 120818932
(2R)-4-(2-benzyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124610795
1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354254
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449
[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124694697
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958909
(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703630

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 125147777) is (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)C1.
What is the InChIKey of (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DZMTVDKZPFTEBW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c17-12-3-1-10(2-4-12)7-14-18-8-13(23-14)15(20)19-6-5-11(9-19)16(21)22/h1-4,8,11H,5-7,9H2,(H,21,22)/t11-/m1/s1.
What are the key properties of (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125147777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).