methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C13H19N3O3 — CID 99858195

IUPACmethyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1Cc1noc(C)n1
InChIInChI=1S/C13H19N3O3/c1-8-14-11(15-19-8)7-16-6-9-4-3-5-10(9)12(16)13(17)18-2/h9-10,12H,3-7H2,1-2H3/t9-,10-,12-/m1/s1
InChIKeyBEOJWOGCWKBBLO-CKYFFXLPSA-N
MW265.31 g/mol
LogP1.15
Rot. Bonds3

About methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 99858195) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID99858195
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1Cc1noc(C)n1
InChIInChI=1S/C13H19N3O3/c1-8-14-11(15-19-8)7-16-6-9-4-3-5-10(9)12(16)13(17)18-2/h9-10,12H,3-7H2,1-2H3/t9-,10-,12-/m1/s1
InChIKeyBEOJWOGCWKBBLO-CKYFFXLPSA-N
XLogP1.15
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 99858195) is methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1Cc1noc(C)n1.
What is the InChIKey of methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is BEOJWOGCWKBBLO-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-14-11(15-19-8)7-16-6-9-4-3-5-10(9)12(16)13(17)18-2/h9-10,12H,3-7H2,1-2H3/t9-,10-,12-/m1/s1.
What are the key properties of methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,6aS)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 99858195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).