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

C13H19NO3 — CID 643693

IUPAC[(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(CO)[C@@H]12
InChIInChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m1/s1
InChIKeyTYGYPIIOOQNWBU-KKXNAPIPSA-N
MW237.30 g/mol
LogP0.87
Rot. Bonds3

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

[(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 643693) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID643693
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(CO)[C@@H]12
InChIInChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m1/s1
InChIKeyTYGYPIIOOQNWBU-KKXNAPIPSA-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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Related Compounds

Alkaloid A
CID 5372257
(1S,7aR)-2,3,5,7a-Tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate
CID 5281721
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14313398
7-Angeloylretronecine
CID 5352406
Neotriangularine
CID 6440796
7-Senecioylretronecine
CID 15286357
9-Senecioylretronecine
CID 15765645
9-Angeloylretronecine
CID 638872
MM-I-77 (Pyrrolizidine alkaloid)
CID 333469
7-Angelylretronecine
CID 6440943
7-Acetylretronecine
CID 6429356
2-Butenoic acid, 2-methyl-, 2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, [1S-[1alpha(Z),7aalpha]]-
CID 6432671

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate (CID 643693) is [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(CO)[C@@H]12.
What is the InChIKey of [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is TYGYPIIOOQNWBU-KKXNAPIPSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m1/s1.
What are the key properties of [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
[(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-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 [(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 643693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).