methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C13H18N2O2S — CID 97350493

IUPACmethyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1CN(Cc1cncs1)C2
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)13-4-2-3-10(13)6-15(8-13)7-11-5-14-9-18-11/h5,9-10H,2-4,6-8H2,1H3/t10-,13-/m0/s1
InChIKeyZJPINNYIJHGJJC-GWCFXTLKSA-N
MW266.37 g/mol
LogP1.92
Rot. Bonds3

About methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 97350493) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID97350493
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1CN(Cc1cncs1)C2
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)13-4-2-3-10(13)6-15(8-13)7-11-5-14-9-18-11/h5,9-10H,2-4,6-8H2,1H3/t10-,13-/m0/s1
InChIKeyZJPINNYIJHGJJC-GWCFXTLKSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 97350493) is methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)[C@]12CCC[C@H]1CN(Cc1cncs1)C2.
What is the InChIKey of methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is ZJPINNYIJHGJJC-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-12(16)13-4-2-3-10(13)6-15(8-13)7-11-5-14-9-18-11/h5,9-10H,2-4,6-8H2,1H3/t10-,13-/m0/s1.
What are the key properties of methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-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 (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 97350493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).