(3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid

C13H12ClN3O2S — CID 167949293

IUPAC(3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nnc(Cl)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C13H12ClN3O2S/c14-12-15-16-13(20-12)17-6-9(10(7-17)11(18)19)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,18,19)/t9-,10+/m0/s1
InChIKeyQRMILQHEDVZGDB-VHSXEESVSA-N
MW309.78 g/mol
LogP2.50
Rot. Bonds3

About (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 167949293) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID167949293
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name(3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nnc(Cl)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C13H12ClN3O2S/c14-12-15-16-13(20-12)17-6-9(10(7-17)11(18)19)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,18,19)/t9-,10+/m0/s1
InChIKeyQRMILQHEDVZGDB-VHSXEESVSA-N
XLogP2.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1,4-diphenylpyrrolidine-3-carboxylic acid
CID 162471093
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 146143497
(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 138039159
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166790395
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 166790458
(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 162470985

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid (CID 167949293) is (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nnc(Cl)s2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is QRMILQHEDVZGDB-VHSXEESVSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c14-12-15-16-13(20-12)17-6-9(10(7-17)11(18)19)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 309.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167949293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).