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

C18H25NO5 — CID 162912233

IUPAC[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(\CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)C)[C@@H]12
InChIInChI=1S/C18H25NO5/c1-4-13(10-20)18(22)23-11-14-5-7-19-8-6-15(17(14)19)24-16(21)9-12(2)3/h4-5,9,15,17,20H,6-8,10-11H2,1-3H3/b13-4+/t15-,17-/m1/s1
InChIKeyMMQLVYYYZSPCSB-YMJIYFFOSA-N
MW335.40 g/mol
LogP1.36
Rot. Bonds6

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

[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate (PubChem CID 162912233) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
PubChem CID162912233
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(\CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)C)[C@@H]12
InChIInChI=1S/C18H25NO5/c1-4-13(10-20)18(22)23-11-14-5-7-19-8-6-15(17(14)19)24-16(21)9-12(2)3/h4-5,9,15,17,20H,6-8,10-11H2,1-3H3/b13-4+/t15-,17-/m1/s1
InChIKeyMMQLVYYYZSPCSB-YMJIYFFOSA-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 [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate (CID 162912233) is [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate is C/C=C(\CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)C)[C@@H]12.
What is the InChIKey of [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
The InChIKey is MMQLVYYYZSPCSB-YMJIYFFOSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-13(10-20)18(22)23-11-14-5-7-19-8-6-15(17(14)19)24-16(21)9-12(2)3/h4-5,9,15,17,20H,6-8,10-11H2,1-3H3/b13-4+/t15-,17-/m1/s1.
What are the key properties of [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate?
[(7R,8R)-7-(3-methylbut-2-enoyloxy)-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 [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 162912233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).