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

C12H21NO3 — CID 91749437

IUPAC[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CCN2CC[C@@H](O)C12
InChIInChI=1S/C12H21NO3/c1-2-3-11(15)16-8-9-4-6-13-7-5-10(14)12(9)13/h9-10,12,14H,2-8H2,1H3/t9-,10-,12?/m1/s1
InChIKeyXHOXLWVKPKHLFN-UVTZGIPTSA-N
MW227.30 g/mol
LogP0.78
Rot. Bonds4

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

[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate (PubChem CID 91749437) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate.

Molecular Properties

Compound Name[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate
PubChem CID91749437
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CCN2CC[C@@H](O)C12
InChIInChI=1S/C12H21NO3/c1-2-3-11(15)16-8-9-4-6-13-7-5-10(14)12(9)13/h9-10,12,14H,2-8H2,1H3/t9-,10-,12?/m1/s1
InChIKeyXHOXLWVKPKHLFN-UVTZGIPTSA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate?
The IUPAC name of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate (CID 91749437) is [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate.
What is the SMILES notation for [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate?
The canonical SMILES for [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate is CCCC(=O)OC[C@H]1CCN2CC[C@@H](O)C12.
What is the InChIKey of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate?
The InChIKey is XHOXLWVKPKHLFN-UVTZGIPTSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-11(15)16-8-9-4-6-13-7-5-10(14)12(9)13/h9-10,12,14H,2-8H2,1H3/t9-,10-,12?/m1/s1.
What are the key properties of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate?
[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate has a molecular weight of 227.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl butanoate is sourced from PubChem (CID 91749437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).