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

C18H29NO5 — CID 91749900

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(\C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C18H29NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h5,13-15,22H,6-11H2,1-4H3/b12-5+/t13-,14+,15+,18+/m1/s1
InChIKeyQWLVLKBPONBFQZ-BPIFGQDUSA-N
MW339.43 g/mol
LogP1.66
Rot. Bonds6

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

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate (PubChem CID 91749900) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
PubChem CID91749900
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(\C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C18H29NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h5,13-15,22H,6-11H2,1-4H3/b12-5+/t13-,14+,15+,18+/m1/s1
InChIKeyQWLVLKBPONBFQZ-BPIFGQDUSA-N
XLogP1.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate (CID 91749900) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate is C/C=C(\C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
The InChIKey is QWLVLKBPONBFQZ-BPIFGQDUSA-N. The full InChI is InChI=1S/C18H29NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h5,13-15,22H,6-11H2,1-4H3/b12-5+/t13-,14+,15+,18+/m1/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate has a molecular weight of 339.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate is sourced from PubChem (CID 91749900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).