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

C13H21NO3 — CID 6428022

IUPAC[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12
InChIInChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1
InChIKeyFOWFFDPFIJUTGG-JUUAVEPRSA-N
MW239.31 g/mol
LogP0.95
Rot. Bonds3

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

[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 6428022) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID6428022
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12
InChIInChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1
InChIKeyFOWFFDPFIJUTGG-JUUAVEPRSA-N
XLogP0.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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 (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate (CID 6428022) is [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=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 (E)-2-methylbut-2-enoate?
The InChIKey is FOWFFDPFIJUTGG-JUUAVEPRSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,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 (E)-2-methylbut-2-enoate?
[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 0.95, 3 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 (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6428022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).