(3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

C16H17FN2O2S — CID 70743215

IUPAC(3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ncsc1CN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C16H17FN2O2S/c1-10-15(22-9-18-10)8-19-6-13(14(7-19)16(20)21)11-3-2-4-12(17)5-11/h2-5,9,13-14H,6-8H2,1H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyPCOWRVMYZTWBDH-UONOGXRCSA-N
MW320.39 g/mol
LogP2.89
Rot. Bonds4

About (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70743215) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70743215
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ncsc1CN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C16H17FN2O2S/c1-10-15(22-9-18-10)8-19-6-13(14(7-19)16(20)21)11-3-2-4-12(17)5-11/h2-5,9,13-14H,6-8H2,1H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyPCOWRVMYZTWBDH-UONOGXRCSA-N
XLogP2.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70743215) is (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1ncsc1CN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PCOWRVMYZTWBDH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-10-15(22-9-18-10)8-19-6-13(14(7-19)16(20)21)11-3-2-4-12(17)5-11/h2-5,9,13-14H,6-8H2,1H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70743215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).