3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride

C13H23ClN4O — CID 120663891

IUPAC3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1nc(CN2C[C@H]3CNC[C@H]3C2)no1.Cl
InChIInChI=1S/C13H22N4O.ClH/c1-13(2,3)12-15-11(16-18-12)8-17-6-9-4-14-5-10(9)7-17;/h9-10,14H,4-8H2,1-3H3;1H/t9-,10+;
InChIKeyHMFNDEUUVMUXDC-JMVWIVNTSA-N
MW286.81 g/mol
LogP1.44
Rot. Bonds2

About 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride

3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride (PubChem CID 120663891) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride
PubChem CID120663891
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC Name3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1nc(CN2C[C@H]3CNC[C@H]3C2)no1.Cl
InChIInChI=1S/C13H22N4O.ClH/c1-13(2,3)12-15-11(16-18-12)8-17-6-9-4-14-5-10(9)7-17;/h9-10,14H,4-8H2,1-3H3;1H/t9-,10+;
InChIKeyHMFNDEUUVMUXDC-JMVWIVNTSA-N
XLogP1.44
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-3-[(3,5-dimethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 63874621
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908645
5-tert-butyl-3-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 60977909
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119920036
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 60917127
1-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914755
1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102062
(2R,6R)-4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 94398479
5-(2-methylbutan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 55200842
5-tert-butyl-3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 71935486
3-(azetidin-3-yl)-5-tert-butyl-1,2,4-oxadiazole;hydrochloride
CID 130652504
2-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]acetic acid
CID 62690798

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride (CID 120663891) is 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride is CC(C)(C)c1nc(CN2C[C@H]3CNC[C@H]3C2)no1.Cl.
What is the InChIKey of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is HMFNDEUUVMUXDC-JMVWIVNTSA-N. The full InChI is InChI=1S/C13H22N4O.ClH/c1-13(2,3)12-15-11(16-18-12)8-17-6-9-4-14-5-10(9)7-17;/h9-10,14H,4-8H2,1-3H3;1H/t9-,10+;.
What are the key properties of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride?
3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 286.81 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120663891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).