[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate

C27H31NO7 — CID 91490352

IUPAC[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCOc1cc(C=CC(=O)O[C@H]2CC3C[C@H](OC(=O)c4ccccc4)C(C2)N3C)cc(OC)c1OC
InChIInChI=1S/C27H31NO7/c1-28-19-14-20(16-21(28)22(15-19)35-27(30)18-8-6-5-7-9-18)34-25(29)11-10-17-12-23(31-2)26(33-4)24(13-17)32-3/h5-13,19-22H,14-16H2,1-4H3/t19?,20-,21?,22-/m0/s1
InChIKeyPLZLLRPGNBZDSI-XLCOUGHXSA-N
MW481.55 g/mol
LogP3.73
Rot. Bonds8

About [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate

[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 91490352) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID91490352
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCOc1cc(C=CC(=O)O[C@H]2CC3C[C@H](OC(=O)c4ccccc4)C(C2)N3C)cc(OC)c1OC
InChIInChI=1S/C27H31NO7/c1-28-19-14-20(16-21(28)22(15-19)35-27(30)18-8-6-5-7-9-18)34-25(29)11-10-17-12-23(31-2)26(33-4)24(13-17)32-3/h5-13,19-22H,14-16H2,1-4H3/t19?,20-,21?,22-/m0/s1
InChIKeyPLZLLRPGNBZDSI-XLCOUGHXSA-N
XLogP3.73
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.73
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-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 91490352) is [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate is COc1cc(C=CC(=O)O[C@H]2CC3C[C@H](OC(=O)c4ccccc4)C(C2)N3C)cc(OC)c1OC.
What is the InChIKey of [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is PLZLLRPGNBZDSI-XLCOUGHXSA-N. The full InChI is InChI=1S/C27H31NO7/c1-28-19-14-20(16-21(28)22(15-19)35-27(30)18-8-6-5-7-9-18)34-25(29)11-10-17-12-23(31-2)26(33-4)24(13-17)32-3/h5-13,19-22H,14-16H2,1-4H3/t19?,20-,21?,22-/m0/s1.
What are the key properties of [(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 481.55 g/mol, XLogP of 3.73, 8 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-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 91490352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).