1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine

C12H19N5O2 — CID 120974105

IUPAC1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NC[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1
InChIInChI=1S/C12H19N5O2/c1-14-12(13)15-6-8-4-5-9(18-8)11-16-10(17-19-11)7-2-3-7/h7-9H,2-6H2,1H3,(H3,13,14,15)/t8-,9+/m1/s1
InChIKeyPQEKBEUCAUJRCG-BDAKNGLRSA-N
MW265.32 g/mol
LogP0.70
Rot. Bonds4

About 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine

1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine (PubChem CID 120974105) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
PubChem CID120974105
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NC[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1
InChIInChI=1S/C12H19N5O2/c1-14-12(13)15-6-8-4-5-9(18-8)11-16-10(17-19-11)7-2-3-7/h7-9H,2-6H2,1H3,(H3,13,14,15)/t8-,9+/m1/s1
InChIKeyPQEKBEUCAUJRCG-BDAKNGLRSA-N
XLogP0.70
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
CID 119031140
2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide
CID 120974082
[5-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine;hydrochloride
CID 128964535
N'-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 120974109
N-[[(2S,5R)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 138057418
2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 120974091
[5-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]oxolan-2-yl]methylurea
CID 165497379
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]pyrrolidine-1-carboxamide
CID 136581301
[5-(1,2,4-oxadiazol-3-yl)oxolan-2-yl]methylurea
CID 165498744
5-(azetidin-3-yl)-3-cyclopropyl-1,2,4-oxadiazole;hydrochloride
CID 71778975
4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65395750
(3S)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]thiolan-3-amine
CID 129330675

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine (CID 120974105) is 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NC[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1.
What is the InChIKey of 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The InChIKey is PQEKBEUCAUJRCG-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-14-12(13)15-6-8-4-5-9(18-8)11-16-10(17-19-11)7-2-3-7/h7-9H,2-6H2,1H3,(H3,13,14,15)/t8-,9+/m1/s1.
What are the key properties of 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine has a molecular weight of 265.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 120974105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).