[(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate

C10H21N3O — CID 166822946

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate
SMILESCCN/C(=N\C)OC[C@@H]1CCCN1C
InChIInChI=1S/C10H21N3O/c1-4-12-10(11-2)14-8-9-6-5-7-13(9)3/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m0/s1
InChIKeyWOKQDYAJKJXJCO-VIFPVBQESA-N
MW199.30 g/mol
LogP0.69
Rot. Bonds3

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate (PubChem CID 166822946) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate
PubChem CID166822946
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate
SMILESCCN/C(=N\C)OC[C@@H]1CCCN1C
InChIInChI=1S/C10H21N3O/c1-4-12-10(11-2)14-8-9-6-5-7-13(9)3/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m0/s1
InChIKeyWOKQDYAJKJXJCO-VIFPVBQESA-N
XLogP0.69
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate (CID 166822946) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate is CCN/C(=N\C)OC[C@@H]1CCCN1C.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate?
The InChIKey is WOKQDYAJKJXJCO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21N3O/c1-4-12-10(11-2)14-8-9-6-5-7-13(9)3/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate has a molecular weight of 199.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate is sourced from PubChem (CID 166822946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).