1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol

C8H12ClN3O2 — CID 106958843

IUPAC1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2nnc(CCl)o2)C1
InChIInChI=1S/C8H12ClN3O2/c1-8(13)2-3-12(5-8)7-11-10-6(4-9)14-7/h13H,2-5H2,1H3
InChIKeyBIVABBRMPUZONY-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.77
Rot. Bonds2

About 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol

1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol (PubChem CID 106958843) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol
PubChem CID106958843
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2nnc(CCl)o2)C1
InChIInChI=1S/C8H12ClN3O2/c1-8(13)2-3-12(5-8)7-11-10-6(4-9)14-7/h13H,2-5H2,1H3
InChIKeyBIVABBRMPUZONY-UHFFFAOYSA-N
XLogP0.77
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957613
1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methylpiperidin-3-ol
CID 106958664
1-[5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-yl]-4-methylpiperidin-4-ol
CID 106963185
2-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106957694
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628
4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol
CID 107409289
2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106957650
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one
CID 106958762
3-methyl-1-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]piperidin-3-ol
CID 106965217
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol
CID 107409278
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 106957150

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol (CID 106958843) is 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(c2nnc(CCl)o2)C1.
What is the InChIKey of 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is BIVABBRMPUZONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-8(13)2-3-12(5-8)7-11-10-6(4-9)14-7/h13H,2-5H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol?
1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 217.66 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 106958843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).