[(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C28H33NO7 — CID 44576224

IUPAC[(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H]2CC3C[C@H](OC(=O)Cc4ccccc4)CC2N3C)cc(OC)c1OC
InChIInChI=1S/C28H33NO7/c1-29-20-15-21(35-27(31)14-18-8-6-5-7-9-18)17-22(29)23(16-20)36-26(30)11-10-19-12-24(32-2)28(34-4)25(13-19)33-3/h5-13,20-23H,14-17H2,1-4H3/b11-10+/t20?,21-,22?,23-/m0/s1
InChIKeyFKUUUFHXKIFGSF-BFKYYIPTSA-N
MW495.57 g/mol
LogP3.66
Rot. Bonds9

About [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 44576224) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID44576224
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name[(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H]2CC3C[C@H](OC(=O)Cc4ccccc4)CC2N3C)cc(OC)c1OC
InChIInChI=1S/C28H33NO7/c1-29-20-15-21(35-27(31)14-18-8-6-5-7-9-18)17-22(29)23(16-20)36-26(30)11-10-19-12-24(32-2)28(34-4)25(13-19)33-3/h5-13,20-23H,14-17H2,1-4H3/b11-10+/t20?,21-,22?,23-/m0/s1
InChIKeyFKUUUFHXKIFGSF-BFKYYIPTSA-N
XLogP3.66
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 44576224) is [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H]2CC3C[C@H](OC(=O)Cc4ccccc4)CC2N3C)cc(OC)c1OC.
What is the InChIKey of [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is FKUUUFHXKIFGSF-BFKYYIPTSA-N. The full InChI is InChI=1S/C28H33NO7/c1-29-20-15-21(35-27(31)14-18-8-6-5-7-9-18)17-22(29)23(16-20)36-26(30)11-10-19-12-24(32-2)28(34-4)25(13-19)33-3/h5-13,20-23H,14-17H2,1-4H3/b11-10+/t20?,21-,22?,23-/m0/s1.
What are the key properties of [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 495.57 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-8-methyl-3-(2-phenylacetyl)oxy-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 44576224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).