[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate

C18H27NO5 — CID 91746536

IUPAC[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)/C=C(\C)CO)C12
InChIInChI=1S/C18H27NO5/c1-4-13(3)18(22)24-15-6-8-19-7-5-14(17(15)19)11-23-16(21)9-12(2)10-20/h4,9,14-15,17,20H,5-8,10-11H2,1-3H3/b12-9+,13-4+/t14-,15-,17?/m1/s1
InChIKeyRMZXQFIAWAQDCT-WVYUHWAZSA-N
MW337.42 g/mol
LogP1.44
Rot. Bonds6

About [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate

[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate (PubChem CID 91746536) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
PubChem CID91746536
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)/C=C(\C)CO)C12
InChIInChI=1S/C18H27NO5/c1-4-13(3)18(22)24-15-6-8-19-7-5-14(17(15)19)11-23-16(21)9-12(2)10-20/h4,9,14-15,17,20H,5-8,10-11H2,1-3H3/b12-9+,13-4+/t14-,15-,17?/m1/s1
InChIKeyRMZXQFIAWAQDCT-WVYUHWAZSA-N
XLogP1.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate (CID 91746536) is [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)/C=C(\C)CO)C12.
What is the InChIKey of [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate?
The InChIKey is RMZXQFIAWAQDCT-WVYUHWAZSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-13(3)18(22)24-15-6-8-19-7-5-14(17(15)19)11-23-16(21)9-12(2)10-20/h4,9,14-15,17,20H,5-8,10-11H2,1-3H3/b12-9+,13-4+/t14-,15-,17?/m1/s1.
What are the key properties of [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate?
[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 91746536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).