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

C13H19NO3 — CID 91746480

IUPAC[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1CCN2CC=C(CO)[C@H]12
InChIInChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyJWVMHVYNWULPCC-WCQYABFASA-N
MW237.30 g/mol
LogP0.87
Rot. Bonds3

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

[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate (PubChem CID 91746480) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
PubChem CID91746480
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1CCN2CC=C(CO)[C@H]12
InChIInChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyJWVMHVYNWULPCC-WCQYABFASA-N
XLogP0.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] 3-methylbut-2-enoate?
The IUPAC name of [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate (CID 91746480) is [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate is CC(C)=CC(=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] 3-methylbut-2-enoate?
The InChIKey is JWVMHVYNWULPCC-WCQYABFASA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate?
[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 0.87, 3 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] 3-methylbut-2-enoate is sourced from PubChem (CID 91746480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).