[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate

C15H19NO2 — CID 171344592

IUPAC[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CCN2CCC[C@H]12)c1ccccc1
InChIInChI=1S/C15H19NO2/c17-15(12-5-2-1-3-6-12)18-11-13-8-10-16-9-4-7-14(13)16/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
InChIKeyAGMYGUKZAHBZSD-UONOGXRCSA-N
MW245.32 g/mol
LogP2.33
Rot. Bonds3

About [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate

[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate (PubChem CID 171344592) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate
PubChem CID171344592
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CCN2CCC[C@H]12)c1ccccc1
InChIInChI=1S/C15H19NO2/c17-15(12-5-2-1-3-6-12)18-11-13-8-10-16-9-4-7-14(13)16/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
InChIKeyAGMYGUKZAHBZSD-UONOGXRCSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate?
The IUPAC name of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate (CID 171344592) is [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate?
The canonical SMILES for [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate is O=C(OC[C@@H]1CCN2CCC[C@H]12)c1ccccc1.
What is the InChIKey of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate?
The InChIKey is AGMYGUKZAHBZSD-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19NO2/c17-15(12-5-2-1-3-6-12)18-11-13-8-10-16-9-4-7-14(13)16/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1.
What are the key properties of [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate?
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate has a molecular weight of 245.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate is sourced from PubChem (CID 171344592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).