2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide

C12H20N2O2 — CID 178064967

IUPAC2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C=C1CN2CCCC2(CO)C1
InChIInChI=1S/C12H20N2O2/c1-13(2)11(16)6-10-7-12(9-15)4-3-5-14(12)8-10/h6,15H,3-5,7-9H2,1-2H3
InChIKeyAKMCQBCFMWKNDD-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.23
Rot. Bonds2

About 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide

2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide (PubChem CID 178064967) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide
PubChem CID178064967
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C=C1CN2CCCC2(CO)C1
InChIInChI=1S/C12H20N2O2/c1-13(2)11(16)6-10-7-12(9-15)4-3-5-14(12)8-10/h6,15H,3-5,7-9H2,1-2H3
InChIKeyAKMCQBCFMWKNDD-UHFFFAOYSA-N
XLogP0.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methanol
CID 170564986
[(6Z)-6-(2,2-difluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methanol
CID 164922515
(6E,8R)-6-(chloromethylidene)-8-ethyl-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 177095467
(6Z,8R)-6-(fluoromethylidene)-8-(nitrosomethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 172627685
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;methane
CID 164534379
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;hydrochloride
CID 12691221
(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776729
(6E,8R)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 170771550
8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 69177569
[1-(azepan-1-yl)cyclopentyl]methanol
CID 104549393
2-(1-azabicyclo[3.2.0]heptan-5-yl)-N-methylacetamide
CID 173103033
[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methanol;ethane
CID 164904279

Frequently Asked Questions

What is the IUPAC name of 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide?
The IUPAC name of 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide (CID 178064967) is 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide?
The canonical SMILES for 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide is CN(C)C(=O)C=C1CN2CCCC2(CO)C1.
What is the InChIKey of 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide?
The InChIKey is AKMCQBCFMWKNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-13(2)11(16)6-10-7-12(9-15)4-3-5-14(12)8-10/h6,15H,3-5,7-9H2,1-2H3.
What are the key properties of 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide?
2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide has a molecular weight of 224.30 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(hydroxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-ylidene]-N,N-dimethylacetamide is sourced from PubChem (CID 178064967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).