[(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate

C12H20FN3O — CID 170098116

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate
SMILESC=C(F)C(=C)N/C(=N\C)OC[C@@H]1CCCN1C
InChIInChI=1S/C12H20FN3O/c1-9(13)10(2)15-12(14-3)17-8-11-6-5-7-16(11)4/h11H,1-2,5-8H2,3-4H3,(H,14,15)/t11-/m0/s1
InChIKeyMWYZCAIVXXPLGH-NSHDSACASA-N
MW241.31 g/mol
LogP1.67
Rot. Bonds4

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate (PubChem CID 170098116) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate
PubChem CID170098116
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate
SMILESC=C(F)C(=C)N/C(=N\C)OC[C@@H]1CCCN1C
InChIInChI=1S/C12H20FN3O/c1-9(13)10(2)15-12(14-3)17-8-11-6-5-7-16(11)4/h11H,1-2,5-8H2,3-4H3,(H,14,15)/t11-/m0/s1
InChIKeyMWYZCAIVXXPLGH-NSHDSACASA-N
XLogP1.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-methylpyrrolidin-2-yl]methyl N'-methyl-N-prop-1-en-2-ylcarbamimidate
CID 166806948
[(2S)-1-methylpyrrolidin-2-yl]methyl N-ethyl-N'-methylcarbamimidate
CID 166822946
difluoromethanol;O-[(1-methylpyrrolidin-2-yl)methyl]hydroxylamine
CID 168880743
methyl-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phosphinic acid
CID 89327718
[(2S)-1-methylpyrrolidin-2-yl]methyl hypoiodite
CID 149141238
(1-methylpyrrolidin-2-yl)methanol;yttrium
CID 164903793
2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]ethanamine
CID 54091404
3-amino-1,2-dimethyl-1-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 104882350
ethane;2-(ethoxymethyl)-1-methylpyrrolidine
CID 169145954
(Z)-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]ethanimine
CID 11275136
N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]ethanimine
CID 70691335
cyclohexane;[(2S)-1-methylpyrrolidin-2-yl]methanol;molecular hydrogen
CID 143951282

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate (CID 170098116) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate is C=C(F)C(=C)N/C(=N\C)OC[C@@H]1CCCN1C.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate?
The InChIKey is MWYZCAIVXXPLGH-NSHDSACASA-N. The full InChI is InChI=1S/C12H20FN3O/c1-9(13)10(2)15-12(14-3)17-8-11-6-5-7-16(11)4/h11H,1-2,5-8H2,3-4H3,(H,14,15)/t11-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate has a molecular weight of 241.31 g/mol, XLogP of 1.67, 4 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-(3-fluorobuta-1,3-dien-2-yl)-N'-methylcarbamimidate is sourced from PubChem (CID 170098116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).