methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C13H18N2O2S — CID 124829391

IUPACmethyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1Cc1cncs1
InChIInChI=1S/C13H18N2O2S/c1-17-13(16)12-11-4-2-3-9(11)6-15(12)7-10-5-14-8-18-10/h5,8-9,11-12H,2-4,6-7H2,1H3/t9-,11-,12-/m0/s1
InChIKeyBBNFLKYSXAEYTC-DLOVCJGASA-N
MW266.37 g/mol
LogP1.92
Rot. Bonds3

About methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 124829391) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID124829391
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1Cc1cncs1
InChIInChI=1S/C13H18N2O2S/c1-17-13(16)12-11-4-2-3-9(11)6-15(12)7-10-5-14-8-18-10/h5,8-9,11-12H,2-4,6-7H2,1H3/t9-,11-,12-/m0/s1
InChIKeyBBNFLKYSXAEYTC-DLOVCJGASA-N
XLogP1.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate 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 methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 124829391) is methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1Cc1cncs1.
What is the InChIKey of methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is BBNFLKYSXAEYTC-DLOVCJGASA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-13(16)12-11-4-2-3-9(11)6-15(12)7-10-5-14-8-18-10/h5,8-9,11-12H,2-4,6-7H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,6aR)-2-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 124829391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).