(3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H19FN2O3S — CID 120683120

IUPAC(3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H19FN2O3S/c20-14-5-1-3-12(7-14)17-21-15(10-26-17)8-16(23)22-9-13-4-2-6-19(13,11-22)18(24)25/h1,3,5,7,10,13H,2,4,6,8-9,11H2,(H,24,25)/t13-,19+/m0/s1
InChIKeyIXMKLAPCDBBSNJ-ORAYPTAESA-N
MW374.44 g/mol
LogP3.20
Rot. Bonds4

About (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683120) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683120
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name(3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H19FN2O3S/c20-14-5-1-3-12(7-14)17-21-15(10-26-17)8-16(23)22-9-13-4-2-6-19(13,11-22)18(24)25/h1,3,5,7,10,13H,2,4,6,8-9,11H2,(H,24,25)/t13-,19+/m0/s1
InChIKeyIXMKLAPCDBBSNJ-ORAYPTAESA-N
XLogP3.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683120) is (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Cc1csc(-c2cccc(F)c2)n1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is IXMKLAPCDBBSNJ-ORAYPTAESA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-14-5-1-3-12(7-14)17-21-15(10-26-17)8-16(23)22-9-13-4-2-6-19(13,11-22)18(24)25/h1,3,5,7,10,13H,2,4,6,8-9,11H2,(H,24,25)/t13-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).