(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

C15H15N3O3S — CID 138039159

IUPAC(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nnsc1C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C15H15N3O3S/c1-9-13(22-17-16-9)14(19)18-7-11(12(8-18)15(20)21)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyAGZSPIIMWCBUAN-NEPJUHHUSA-N
MW317.37 g/mol
LogP1.79
Rot. Bonds3

About (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 138039159) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID138039159
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nnsc1C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C15H15N3O3S/c1-9-13(22-17-16-9)14(19)18-7-11(12(8-18)15(20)21)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyAGZSPIIMWCBUAN-NEPJUHHUSA-N
XLogP1.79
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylthiadiazole-5-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918213
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3-aminoazetidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 65244992
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133115618
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 146143497
(4-hydroxy-3-methylpiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 114680256
(3R,4S)-1-(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133118104
[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 129416745
(4-methylthiadiazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187299
(4-methylthiadiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 25380199

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 138039159) is (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is Cc1nnsc1C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is AGZSPIIMWCBUAN-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9-13(22-17-16-9)14(19)18-7-11(12(8-18)15(20)21)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138039159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).