[7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

C18H25NO5 — CID 5372257

IUPAC[7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(/C)C(=O)OC1CCN2CC=C(COC(=O)/C(=C/C)CO)C12
InChIInChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5+
InChIKeyGOENJWUGVSLZDQ-JBWWEBJPSA-N
MW335.40 g/mol
LogP1.36
Rot. Bonds6

About [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

[7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate (PubChem CID 5372257) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
PubChem CID5372257
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(/C)C(=O)OC1CCN2CC=C(COC(=O)/C(=C/C)CO)C12
InChIInChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5+
InChIKeyGOENJWUGVSLZDQ-JBWWEBJPSA-N
XLogP1.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate (CID 5372257) is [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate is C/C=C(/C)C(=O)OC1CCN2CC=C(COC(=O)/C(=C/C)CO)C12.
What is the InChIKey of [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
The InChIKey is GOENJWUGVSLZDQ-JBWWEBJPSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5+.
What are the key properties of [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
[7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 5372257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).