1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate

C19H27NO6 — CID 46832818

IUPAC1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C=C(/C)C(=O)OC)C[C@H]1N2C
InChIInChI=1S/C19H27NO6/c1-6-11(2)19(23)26-16-9-13-8-14(10-15(16)20(13)4)25-17(21)7-12(3)18(22)24-5/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7-/t13-,14+,15+,16-/m0/s1
InChIKeyHTJMXYOKUGEWDB-OPRNIGSSSA-N
MW365.43 g/mol
LogP1.76
Rot. Bonds5

About 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate

1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate (PubChem CID 46832818) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate
PubChem CID46832818
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C=C(/C)C(=O)OC)C[C@H]1N2C
InChIInChI=1S/C19H27NO6/c1-6-11(2)19(23)26-16-9-13-8-14(10-15(16)20(13)4)25-17(21)7-12(3)18(22)24-5/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7-/t13-,14+,15+,16-/m0/s1
InChIKeyHTJMXYOKUGEWDB-OPRNIGSSSA-N
XLogP1.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate (CID 46832818) is 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate is C/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C=C(/C)C(=O)OC)C[C@H]1N2C.
What is the InChIKey of 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate?
The InChIKey is HTJMXYOKUGEWDB-OPRNIGSSSA-N. The full InChI is InChI=1S/C19H27NO6/c1-6-11(2)19(23)26-16-9-13-8-14(10-15(16)20(13)4)25-17(21)7-12(3)18(22)24-5/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7-/t13-,14+,15+,16-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate?
1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate has a molecular weight of 365.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 46832818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).