3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one

C10H17N3O2 — CID 137083976

IUPAC3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESNC[C@H]1CCCC[C@@H]1Cc1noc(=O)[nH]1
InChIInChI=1S/C10H17N3O2/c11-6-8-4-2-1-3-7(8)5-9-12-10(14)15-13-9/h7-8H,1-6,11H2,(H,12,13,14)/t7-,8-/m1/s1
InChIKeyAUUWFLGYTLJQOV-HTQZYQBOSA-N
MW211.26 g/mol
LogP0.67
Rot. Bonds3

About 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137083976) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137083976
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESNC[C@H]1CCCC[C@@H]1Cc1noc(=O)[nH]1
InChIInChI=1S/C10H17N3O2/c11-6-8-4-2-1-3-7(8)5-9-12-10(14)15-13-9/h7-8H,1-6,11H2,(H,12,13,14)/t7-,8-/m1/s1
InChIKeyAUUWFLGYTLJQOV-HTQZYQBOSA-N
XLogP0.67
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 137083976) is 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one is NC[C@H]1CCCC[C@@H]1Cc1noc(=O)[nH]1.
What is the InChIKey of 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is AUUWFLGYTLJQOV-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H17N3O2/c11-6-8-4-2-1-3-7(8)5-9-12-10(14)15-13-9/h7-8H,1-6,11H2,(H,12,13,14)/t7-,8-/m1/s1.
What are the key properties of 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 211.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137083976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).