5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine

C8H12ClN3O2 — CID 125456872

IUPAC5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCNc1nnc([C@@H]2CC[C@@H](CCl)O2)o1
InChIInChI=1S/C8H12ClN3O2/c1-10-8-12-11-7(14-8)6-3-2-5(4-9)13-6/h5-6H,2-4H2,1H3,(H,10,12)/t5-,6-/m0/s1
InChIKeyKPBDBCZXZYXLQK-WDSKDSINSA-N
MW217.66 g/mol
LogP1.57
Rot. Bonds3

About 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine

5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 125456872) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID125456872
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCNc1nnc([C@@H]2CC[C@@H](CCl)O2)o1
InChIInChI=1S/C8H12ClN3O2/c1-10-8-12-11-7(14-8)6-3-2-5(4-9)13-6/h5-6H,2-4H2,1H3,(H,10,12)/t5-,6-/m0/s1
InChIKeyKPBDBCZXZYXLQK-WDSKDSINSA-N
XLogP1.57
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 51.57
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

N-methyl-5-(oxan-2-yl)-1,3,4-oxadiazol-2-amine
CID 166247490
2-(2-chloroethyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole
CID 81330388
N-methyl-2-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 81327288
2-(3-chloropropyl)-5-(5-methyloxolan-2-yl)-1,3,4-oxadiazole
CID 81330389
N-methyl-1-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 81327538
5-chloro-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]pyrimidin-2-amine
CID 129004564
5-cyclopropyl-N-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine
CID 130626835
5-iodo-N-methyl-1,3,4-oxadiazol-2-amine
CID 146438012
N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
CID 99633688
3-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-methylpropane-1-sulfonamide
CID 79586280
N-[3-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 81326950
1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
CID 120974105

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine (CID 125456872) is 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine is CNc1nnc([C@@H]2CC[C@@H](CCl)O2)o1.
What is the InChIKey of 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is KPBDBCZXZYXLQK-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-10-8-12-11-7(14-8)6-3-2-5(4-9)13-6/h5-6H,2-4H2,1H3,(H,10,12)/t5-,6-/m0/s1.
What are the key properties of 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine?
5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 217.66 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5S)-5-(chloromethyl)oxolan-2-yl]-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 125456872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).