2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid

C13H23NO4 — CID 170411835

IUPAC2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid
SMILESCC(C)OCC12CCCN1CC(OCC(=O)O)C2
InChIInChI=1S/C13H23NO4/c1-10(2)18-9-13-4-3-5-14(13)7-11(6-13)17-8-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyWKVMFIFZNICOLI-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.12
Rot. Bonds6

About 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid

2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid (PubChem CID 170411835) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid
PubChem CID170411835
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid
SMILESCC(C)OCC12CCCN1CC(OCC(=O)O)C2
InChIInChI=1S/C13H23NO4/c1-10(2)18-9-13-4-3-5-14(13)7-11(6-13)17-8-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyWKVMFIFZNICOLI-UHFFFAOYSA-N
XLogP1.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid with MolForge

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Related Compounds

2-propan-2-yloxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169289855
(2R,8S)-2-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 167196327
(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368643
(2S,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170424236
N-methoxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-amine
CID 170601393
methyl 3-[[8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propanoate
CID 166137248
[(2R,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate
CID 176748073
ethane;(2R,8R)-2-methoxy-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164904163
ethane;[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 164904001
(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine
CID 171769711
[(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl 2,2,2-trifluoroacetate
CID 170305387
2-(5,5-difluoro-1-propan-2-ylpiperidin-3-yl)oxyacetic acid
CID 153412202

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid (CID 170411835) is 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid is CC(C)OCC12CCCN1CC(OCC(=O)O)C2.
What is the InChIKey of 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid?
The InChIKey is WKVMFIFZNICOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(2)18-9-13-4-3-5-14(13)7-11(6-13)17-8-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid?
2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid is sourced from PubChem (CID 170411835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).