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

C18H29NO6 — CID 91749440

IUPAC[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(\C)C(=O)OC(C)C(C)(O)C(=O)O[C@@H]1CCN2CC[C@H](CO)C12
InChIInChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1
InChIKeyXHRLKHKWQGYBDW-QMYHZGJISA-N
MW355.43 g/mol
LogP0.63
Rot. Bonds6

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

[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate (PubChem CID 91749440) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate.

Molecular Properties

Compound Name[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
PubChem CID91749440
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(\C)C(=O)OC(C)C(C)(O)C(=O)O[C@@H]1CCN2CC[C@H](CO)C12
InChIInChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1
InChIKeyXHRLKHKWQGYBDW-QMYHZGJISA-N
XLogP0.63
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
The IUPAC name of [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate (CID 91749440) is [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate.
What is the SMILES notation for [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
The canonical SMILES for [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate is C/C=C(\C)C(=O)OC(C)C(C)(O)C(=O)O[C@@H]1CCN2CC[C@H](CO)C12.
What is the InChIKey of [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
The InChIKey is XHRLKHKWQGYBDW-QMYHZGJISA-N. The full InChI is InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1.
What are the key properties of [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate has a molecular weight of 355.43 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate is sourced from PubChem (CID 91749440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).