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

C18H25NO4 — CID 91753674

IUPAC[(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-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(COC(=O)C=C(C)C)[C@@H]12
InChIInChI=1S/C18H25NO4/c1-5-13(4)18(21)23-15-7-9-19-8-6-14(17(15)19)11-22-16(20)10-12(2)3/h5-6,10,15,17H,7-9,11H2,1-4H3/b13-5-/t15-,17+/m1/s1
InChIKeyGICCIYIZUXFQFB-UYTLEXNVSA-N
MW319.40 g/mol
LogP2.39
Rot. Bonds5

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

[(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 91753674) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID91753674
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-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(COC(=O)C=C(C)C)[C@@H]12
InChIInChI=1S/C18H25NO4/c1-5-13(4)18(21)23-15-7-9-19-8-6-14(17(15)19)11-22-16(20)10-12(2)3/h5-6,10,15,17H,7-9,11H2,1-4H3/b13-5-/t15-,17+/m1/s1
InChIKeyGICCIYIZUXFQFB-UYTLEXNVSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate (CID 91753674) is [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-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(COC(=O)C=C(C)C)[C@@H]12.
What is the InChIKey of [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is GICCIYIZUXFQFB-UYTLEXNVSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-13(4)18(21)23-15-7-9-19-8-6-14(17(15)19)11-22-16(20)10-12(2)3/h5-6,10,15,17H,7-9,11H2,1-4H3/b13-5-/t15-,17+/m1/s1.
What are the key properties of [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate?
[(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 91753674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).