[(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol

C13H23N3O3 — CID 99613956

IUPAC[(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol
SMILESCOCc1noc(CN[C@H]2CCCCC[C@H]2CO)n1
InChIInChI=1S/C13H23N3O3/c1-18-9-12-15-13(19-16-12)7-14-11-6-4-2-3-5-10(11)8-17/h10-11,14,17H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyDMWKTTWWVPWLSO-QWRGUYRKSA-N
MW269.34 g/mol
LogP1.25
Rot. Bonds6

About [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol

[(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol (PubChem CID 99613956) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol.

Molecular Properties

Compound Name[(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol
PubChem CID99613956
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name[(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol
SMILESCOCc1noc(CN[C@H]2CCCCC[C@H]2CO)n1
InChIInChI=1S/C13H23N3O3/c1-18-9-12-15-13(19-16-12)7-14-11-6-4-2-3-5-10(11)8-17/h10-11,14,17H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyDMWKTTWWVPWLSO-QWRGUYRKSA-N
XLogP1.25
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol?
The IUPAC name of [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol (CID 99613956) is [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol.
What is the SMILES notation for [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol?
The canonical SMILES for [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol is COCc1noc(CN[C@H]2CCCCC[C@H]2CO)n1.
What is the InChIKey of [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol?
The InChIKey is DMWKTTWWVPWLSO-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-18-9-12-15-13(19-16-12)7-14-11-6-4-2-3-5-10(11)8-17/h10-11,14,17H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol?
[(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol has a molecular weight of 269.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]cycloheptyl]methanol is sourced from PubChem (CID 99613956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).