[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate

C19H23NO4 — CID 14413726

IUPAC[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]1N2C
InChIInChI=1S/C19H23NO4/c1-13(21)23-18-11-15-10-16(12-17(18)20(15)2)24-19(22)9-8-14-6-4-3-5-7-14/h3-9,15-18H,10-12H2,1-2H3/b9-8+/t15-,16-,17+,18-/m0/s1
InChIKeyQKTXQEDBXGTOFH-HZENTTGOSA-N
MW329.40 g/mol
LogP2.41
Rot. Bonds4

About [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate

[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 14413726) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID14413726
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]1N2C
InChIInChI=1S/C19H23NO4/c1-13(21)23-18-11-15-10-16(12-17(18)20(15)2)24-19(22)9-8-14-6-4-3-5-7-14/h3-9,15-18H,10-12H2,1-2H3/b9-8+/t15-,16-,17+,18-/m0/s1
InChIKeyQKTXQEDBXGTOFH-HZENTTGOSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 91490352
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192
(3-methyl-5-propan-2-ylcyclohexyl) (E)-3-phenylprop-2-enoate
CID 56687711
[(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 12047363
[(1R,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 124928936
[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11038529
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
CID 141021154
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
CID 141021140
(1-formylpiperidin-4-yl) (E)-3-phenylprop-2-enoate
CID 75443536
[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 91750089
[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102304353

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate (CID 14413726) is [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]1N2C.
What is the InChIKey of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is QKTXQEDBXGTOFH-HZENTTGOSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(21)23-18-11-15-10-16(12-17(18)20(15)2)24-19(22)9-8-14-6-4-3-5-7-14/h3-9,15-18H,10-12H2,1-2H3/b9-8+/t15-,16-,17+,18-/m0/s1.
What are the key properties of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate?
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 329.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 14413726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).