7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C12H21NO2 — CID 171423237

IUPAC7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(C)(C)OCC1CCN2C(=O)CCC12
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-8-9-6-7-13-10(9)4-5-11(13)14/h9-10H,4-8H2,1-3H3
InChIKeyFFCGPTXCUHMWQI-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.81
Rot. Bonds2

About 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 171423237) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID171423237
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(C)(C)OCC1CCN2C(=O)CCC12
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-8-9-6-7-13-10(9)4-5-11(13)14/h9-10H,4-8H2,1-3H3
InChIKeyFFCGPTXCUHMWQI-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Related Compounds

1-(Hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73028037
(7R,8S)-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10749410
(1S,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11040914
methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581
(1R,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11607952
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 13088886
(3-Ethoxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 85682760
5-Ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85682767
Pyrrolizidine-3-one, 5-hexyloxy-
CID 580146
Methyl 5-oxohexahydro-1H-pyrrolizine-1-carboxylate
CID 13969939

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 171423237) is 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CC(C)(C)OCC1CCN2C(=O)CCC12.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is FFCGPTXCUHMWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-8-9-6-7-13-10(9)4-5-11(13)14/h9-10H,4-8H2,1-3H3.
What are the key properties of 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 211.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 171423237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).