methyl (3S,3aS,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 99858196

IUPACmethyl (3S,3aS,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-SCVCMEIPSA-N
MW265.31 g/mol
LogP1.15
Rot. Bonds3

About methyl (3S,3aS,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 (3S,3aS,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 99858196) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (3S,3aS,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 (3S,3aS,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 CID99858196
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl (3S,3aS,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-SCVCMEIPSA-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 (3S,3aS,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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Related Compounds

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
methyl 2-[(2-methyltetrazol-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 136540199
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
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 106402750
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]ethanone
CID 63846365
methyl 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-2-yl]acetate
CID 79822612
2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]ethanol
CID 62020461
5-methyl-3-[(2-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 172900478
azepan-1-yl-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methanone
CID 95316835
methyl 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-2-carboxylate
CID 78969711
methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxypyrrolidine-2-carboxylate
CID 102557395
[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-2-yl]methanol
CID 116637274

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,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 (3S,3aS,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 99858196) is methyl (3S,3aS,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 (3S,3aS,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 (3S,3aS,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 (3S,3aS,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-SCVCMEIPSA-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 (3S,3aS,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 (3S,3aS,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 (3S,3aS,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 99858196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).