2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine

C12H22N4O2 — CID 155245422

IUPAC2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCOCCNC[C@H]1C[C@@H](c2nc(C)no2)N(C)C1
InChIInChI=1S/C12H22N4O2/c1-9-14-12(18-15-9)11-6-10(8-16(11)2)7-13-4-5-17-3/h10-11,13H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyUJUVYNZZCIHGPF-MNOVXSKESA-N
MW254.33 g/mol
LogP0.61
Rot. Bonds6

About 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine

2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 155245422) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID155245422
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCOCCNC[C@H]1C[C@@H](c2nc(C)no2)N(C)C1
InChIInChI=1S/C12H22N4O2/c1-9-14-12(18-15-9)11-6-10(8-16(11)2)7-13-4-5-17-3/h10-11,13H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyUJUVYNZZCIHGPF-MNOVXSKESA-N
XLogP0.61
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine (CID 155245422) is 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine is COCCNC[C@H]1C[C@@H](c2nc(C)no2)N(C)C1.
What is the InChIKey of 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is UJUVYNZZCIHGPF-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9-14-12(18-15-9)11-6-10(8-16(11)2)7-13-4-5-17-3/h10-11,13H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine?
2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 254.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(3R,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 155245422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).