[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate

C13H21NO3 — CID 162906798

IUPAC[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12
InChIInChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeyNSBSOFPYQQNEGC-ADEWGFFLSA-N
MW239.31 g/mol
LogP0.95
Rot. Bonds4

About [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate

[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate (PubChem CID 162906798) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate
PubChem CID162906798
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12
InChIInChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeyNSBSOFPYQQNEGC-ADEWGFFLSA-N
XLogP0.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate (CID 162906798) is [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12.
What is the InChIKey of [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate?
The InChIKey is NSBSOFPYQQNEGC-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3/t9-,11+,12-/m1/s1.
What are the key properties of [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate?
[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate has a molecular weight of 239.31 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162906798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).