5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole

C21H27N3O3 — CID 128967221

IUPAC5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc([C@@]34CCC[C@@H]3CN(CCC3OCCO3)C4)n2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-5-16(6-3-1)13-18-22-20(27-23-18)21-9-4-7-17(21)14-24(15-21)10-8-19-25-11-12-26-19/h1-3,5-6,17,19H,4,7-15H2/t17-,21-/m1/s1
InChIKeyREHDNIALAKUWNK-DYESRHJHSA-N
MW369.47 g/mol
LogP2.78
Rot. Bonds6

About 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole

5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole (PubChem CID 128967221) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
PubChem CID128967221
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc([C@@]34CCC[C@@H]3CN(CCC3OCCO3)C4)n2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-5-16(6-3-1)13-18-22-20(27-23-18)21-9-4-7-17(21)14-24(15-21)10-8-19-25-11-12-26-19/h1-3,5-6,17,19H,4,7-15H2/t17-,21-/m1/s1
InChIKeyREHDNIALAKUWNK-DYESRHJHSA-N
XLogP2.78
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole (CID 128967221) is 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole is c1ccc(Cc2noc([C@@]34CCC[C@@H]3CN(CCC3OCCO3)C4)n2)cc1.
What is the InChIKey of 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The InChIKey is REHDNIALAKUWNK-DYESRHJHSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-5-16(6-3-1)13-18-22-20(27-23-18)21-9-4-7-17(21)14-24(15-21)10-8-19-25-11-12-26-19/h1-3,5-6,17,19H,4,7-15H2/t17-,21-/m1/s1.
What are the key properties of 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole has a molecular weight of 369.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole is sourced from PubChem (CID 128967221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).