2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate

C10H17NO2 — CID 68571430

IUPAC2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate
SMILESCC(=O)OCC1CCC2CCCN21
InChIInChI=1S/C10H17NO2/c1-8(12)13-7-10-5-4-9-3-2-6-11(9)10/h9-10H,2-7H2,1H3
InChIKeyOXQUMLUAKALXGS-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.18
Rot. Bonds2

About 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate

2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate (PubChem CID 68571430) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate.

Molecular Properties

Compound Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate
PubChem CID68571430
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate
SMILESCC(=O)OCC1CCC2CCCN21
InChIInChI=1S/C10H17NO2/c1-8(12)13-7-10-5-4-9-3-2-6-11(9)10/h9-10H,2-7H2,1H3
InChIKeyOXQUMLUAKALXGS-UHFFFAOYSA-N
XLogP1.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate?
The IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate (CID 68571430) is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate.
What is the SMILES notation for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate?
The canonical SMILES for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate is CC(=O)OCC1CCC2CCCN21.
What is the InChIKey of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate?
The InChIKey is OXQUMLUAKALXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(12)13-7-10-5-4-9-3-2-6-11(9)10/h9-10H,2-7H2,1H3.
What are the key properties of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate?
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate has a molecular weight of 183.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate is sourced from PubChem (CID 68571430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).